4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid

C21H19N3O7S — CID 157342204

IUPAC4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)O)cc4o3)c(=O)oc2c1
InChIInChI=1S/C21H19N3O7S/c1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)31-17(12)11-14)20-22-16-7-5-13(23-32(28)29)10-18(16)30-20/h4-7,9-11,23H,2-3,8H2,1H3,(H,25,26)(H,28,29)
InChIKeyQTFCVYPYSJOBBA-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.45
Rot. Bonds8

About 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid

4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid (PubChem CID 157342204) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid
PubChem CID157342204
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)O)cc4o3)c(=O)oc2c1
InChIInChI=1S/C21H19N3O7S/c1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)31-17(12)11-14)20-22-16-7-5-13(23-32(28)29)10-18(16)30-20/h4-7,9-11,23H,2-3,8H2,1H3,(H,25,26)(H,28,29)
InChIKeyQTFCVYPYSJOBBA-UHFFFAOYSA-N
XLogP3.45
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole
CID 176542451
3-(1,3-benzoxazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one
CID 71622685
2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
CID 162687754
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
CID 160554931
ethane;7-[2-hydroxyethyl(methyl)amino]-3-methyl-1,4-benzoxazin-2-one
CID 143195102
2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 171502624
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
CID 158921698

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid (CID 157342204) is 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid is CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccc(NS(=O)O)cc4o3)c(=O)oc2c1.
What is the InChIKey of 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid?
The InChIKey is QTFCVYPYSJOBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-24(8-2-3-19(25)26)14-6-4-12-9-15(21(27)31-17(12)11-14)20-22-16-7-5-13(23-32(28)29)10-18(16)30-20/h4-7,9-11,23H,2-3,8H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid?
4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid has a molecular weight of 457.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-oxo-3-[6-(sulfinoamino)-1,3-benzoxazol-2-yl]chromen-7-yl]amino]butanoic acid is sourced from PubChem (CID 157342204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).