(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid

C12H10N2O5S2 — CID 112733132

IUPAC(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C12H10N2O5S2/c15-9(16)4-6(12(18)19)13-10(17)7-5-21-11(14-7)8-2-1-3-20-8/h1-3,5-6H,4H2,(H,13,17)(H,15,16)(H,18,19)/t6-/m0/s1
InChIKeyVYINTRVCEUIUNK-LURJTMIESA-N
MW326.36 g/mol
LogP1.53
Rot. Bonds6

About (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid

(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid (PubChem CID 112733132) has the molecular formula C12H10N2O5S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
PubChem CID112733132
Molecular FormulaC12H10N2O5S2
Molecular Weight326.36 g/mol
Exact Mass326.00
IUPAC Name(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C12H10N2O5S2/c15-9(16)4-6(12(18)19)13-10(17)7-5-21-11(14-7)8-2-1-3-20-8/h1-3,5-6H,4H2,(H,13,17)(H,15,16)(H,18,19)/t6-/m0/s1
InChIKeyVYINTRVCEUIUNK-LURJTMIESA-N
XLogP1.53
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695454
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 71417855
N-(2-benzamidoethyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 55536744
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
CID 155964490
N-(2-methylbutan-2-yl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 46554707
N-(2-amino-2-methylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119630453
N-(3-amino-2-hydroxy-3-oxopropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 107260979
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889223
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 42920363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid (CID 112733132) is (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid?
The InChIKey is VYINTRVCEUIUNK-LURJTMIESA-N. The full InChI is InChI=1S/C12H10N2O5S2/c15-9(16)4-6(12(18)19)13-10(17)7-5-21-11(14-7)8-2-1-3-20-8/h1-3,5-6H,4H2,(H,13,17)(H,15,16)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid?
(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid has a molecular weight of 326.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 112733132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).