(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C13H10N2O4S — CID 139251051

IUPAC(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc2cc(C3=N[C@@H](C(=O)O)CS3)c(=O)oc2c1
InChIInChI=1S/C13H10N2O4S/c14-7-2-1-6-3-8(13(18)19-10(6)4-7)11-15-9(5-20-11)12(16)17/h1-4,9H,5,14H2,(H,16,17)/t9-/m1/s1
InChIKeyCMYWOVABKRGTCV-SECBINFHSA-N
MW290.30 g/mol
LogP1.32
Rot. Bonds2

About (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 139251051) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID139251051
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc2cc(C3=N[C@@H](C(=O)O)CS3)c(=O)oc2c1
InChIInChI=1S/C13H10N2O4S/c14-7-2-1-6-3-8(13(18)19-10(6)4-7)11-15-9(5-20-11)12(16)17/h1-4,9H,5,14H2,(H,16,17)/t9-/m1/s1
InChIKeyCMYWOVABKRGTCV-SECBINFHSA-N
XLogP1.32
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374375
(4S)-2-(2-hydroxy-4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135967469
2-(2-bromo-5-chlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374415
7-amino-3-(4-tert-butylphenyl)chromen-2-one
CID 172825366
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
(7-amino-2-oxochromen-3-yl) acetate
CID 141051304
(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 159523503
(4S)-2-(6-methylquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90193131
2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374386
7-amino-3-(1-hydroxyethyl)chromen-2-one
CID 170712344
1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone
CID 11500321
(7-amino-2-oxochromen-3-yl)methyl acetate
CID 167106111

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 139251051) is (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is Nc1ccc2cc(C3=N[C@@H](C(=O)O)CS3)c(=O)oc2c1.
What is the InChIKey of (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is CMYWOVABKRGTCV-SECBINFHSA-N. The full InChI is InChI=1S/C13H10N2O4S/c14-7-2-1-6-3-8(13(18)19-10(6)4-7)11-15-9(5-20-11)12(16)17/h1-4,9H,5,14H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(7-amino-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139251051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).