5-[[(E)-butan-2-ylideneamino]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[(E)-butan-2-ylideneamino]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[[(E)-1-methylpropylideneamino]carbamothioylamino]benzoic acid CAS Name: 5-[[[(2E)-2-butan-2-ylidenehydrazinyl]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[(E)-butan-2-ylideneamino]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[[(E)-1-methylpropylideneamino]thiocarbamoylamino]benzoic acid Formula: C25H21N3O5S MolecularWeight: 475.51634

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=NNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C

Isomeric SMILES

CC/C(=N/NC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)/C

InChI

InChI=1S/C25H21N3O5S/c1-3-13(2)27-28-25(34)26-14-4-7-17(20(10-14)24(31)32)23-18-8-5-15(29)11-21(18)33-22-12-16(30)6-9-19(22)23/h4-12,29H,3H2,1-2H3,(H,31,32)(H2,26,28,34)/b27-13+