N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate

C22H25N3O9S2 — CID 158409721

IUPACN-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CC(O)C2.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)CC(O)C2
InChIInChI=1S/C11H13N3O4S.C11H12O5S/c12-11(13)14-10(16)7-2-1-6-3-8(15)5-19(17,18)9(6)4-7;1-16-11(13)8-3-2-7-4-9(12)6-17(14,15)10(7)5-8/h1-2,4,8,15H,3,5H2,(H4,12,13,14,16);2-3,5,9,12H,4,6H2,1H3
InChIKeyGZDNTZSKEBISOG-UHFFFAOYSA-N
MW539.59 g/mol
LogP-1.05
Rot. Bonds2

About N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate

N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 158409721) has the molecular formula C22H25N3O9S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID158409721
Molecular FormulaC22H25N3O9S2
Molecular Weight539.59 g/mol
Exact Mass539.10
IUPAC NameN-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CC(O)C2.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)CC(O)C2
InChIInChI=1S/C11H13N3O4S.C11H12O5S/c12-11(13)14-10(16)7-2-1-6-3-8(15)5-19(17,18)9(6)4-7;1-16-11(13)8-3-2-7-4-9(12)6-17(14,15)10(7)5-8/h1-2,4,8,15H,3,5H2,(H4,12,13,14,16);2-3,5,9,12H,4,6H2,1H3
InChIKeyGZDNTZSKEBISOG-UHFFFAOYSA-N
XLogP-1.05
TPSA216.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate with MolForge

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Related Compounds

N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 161031243
N-(diaminomethylidene)-2-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 2-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 160784577
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181
N-(diaminomethylidene)-1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxamide;methyl 1,1-dioxo-3-phenyl-1-benzothiophene-6-carboxylate
CID 159018419
methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354876
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate (CID 158409721) is N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)CC(O)C2.NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)CC(O)C2.
What is the InChIKey of N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is GZDNTZSKEBISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S.C11H12O5S/c12-11(13)14-10(16)7-2-1-6-3-8(15)5-19(17,18)9(6)4-7;1-16-11(13)8-3-2-7-4-9(12)6-17(14,15)10(7)5-8/h1-2,4,8,15H,3,5H2,(H4,12,13,14,16);2-3,5,9,12H,4,6H2,1H3.
What are the key properties of N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate?
N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 539.59 g/mol, XLogP of -1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 158409721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).