2-[bis(azanyl)methylidenecarbamoyl]-1-methyl-4-(trifluoromethyl)indole-7-sulfonic acid hydrate

Systemtic Name: 2-[bis(azanyl)methylidenecarbamoyl]-1-methyl-4-(trifluoromethyl)indole-7-sulfonic acid hydrate Openeye Name: 2-(diaminomethylenecarbamoyl)-1-methyl-4-(trifluoromethyl)indole-7-sulfonic acid hydrate CAS Name: 2-[(diaminomethylideneamino)-oxomethyl]-1-methyl-4-(trifluoromethyl)-7-indolesulfonic acid hydrate IUPAC Name: 2-(diaminomethylidenecarbamoyl)-1-methyl-4-(trifluoromethyl)indole-7-sulfonic acid hydrate Traditional Name: 2-(diaminomethylenecarbamoyl)-1-methyl-4-(trifluoromethyl)indole-7-sulfonic acid hydrate Formula: C12H13F3N4O5S MolecularWeight: 382.31563

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC2=C(C=CC(=C21)S(=O)(=O)O)C(F)(F)F)C(=O)N=C(N)N.O

Isomeric SMILES

CN1C(=CC2=C(C=CC(=C21)S(=O)(=O)O)C(F)(F)F)C(=O)N=C(N)N.O

InChI

InChI=1S/C12H11F3N4O4S.H2O/c1-19-7(10(20)18-11(16)17)4-5-6(12(13,14)15)2-3-8(9(5)19)24(21,22)23;/h2-4H,1H3,(H,21,22,23)(H4,16,17,18,20);1H2