5-[[4-[bis(azanyl)methylideneazaniumylmethyl]phenyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoate

Systemtic Name: 5-[[4-[bis(azanyl)methylideneazaniumylmethyl]phenyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoate Openeye Name: 5-[[4-(diaminomethyleneammoniomethyl)phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoate CAS Name: 5-[[[4-(diaminomethylideneammoniomethyl)anilino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoate IUPAC Name: 5-[[4-(diaminomethylideneazaniumylmethyl)phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate Traditional Name: 5-[[4-(diaminomethyleneammoniomethyl)phenyl]thiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoate Formula: C29H23N5O5S MolecularWeight: 553.58842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C[NH+]=C(N)N)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C[NH+]=C(N)N)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)[O-]

InChI

InChI=1S/C29H23N5O5S/c30-28(31)32-14-15-1-3-16(4-2-15)33-29(40)34-17-5-8-20(23(11-17)27(37)38)26-21-9-6-18(35)12-24(21)39-25-13-19(36)7-10-22(25)26/h1-13,35H,14H2,(H,37,38)(H4,30,31,32)(H2,33,34,40)