2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

C12H11ClN2O3S2 — CID 119223531

IUPAC2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1csc(-c2ccc(Cl)s2)n1)C(=O)O
InChIInChI=1S/C12H11ClN2O3S2/c1-2-6(12(17)18)14-10(16)7-5-19-11(15-7)8-3-4-9(13)20-8/h3-6H,2H2,1H3,(H,14,16)(H,17,18)
InChIKeyPPRRJQSRJIDAFT-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.12
Rot. Bonds5

About 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 119223531) has the molecular formula C12H11ClN2O3S2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID119223531
Molecular FormulaC12H11ClN2O3S2
Molecular Weight330.82 g/mol
Exact Mass329.99
IUPAC Name2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1csc(-c2ccc(Cl)s2)n1)C(=O)O
InChIInChI=1S/C12H11ClN2O3S2/c1-2-6(12(17)18)14-10(16)7-5-19-11(15-7)8-3-4-9(13)20-8/h3-6H,2H2,1H3,(H,14,16)(H,17,18)
InChIKeyPPRRJQSRJIDAFT-UHFFFAOYSA-N
XLogP3.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119224084
2-(5-chlorothiophen-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 47391969
2-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 110904430
N-[(2S)-butan-2-yl]-2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 95056710
4-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119203967
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191125
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 119408363
2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-propylamino]acetic acid
CID 119205035
(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
CID 112733132
(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid
CID 120693085

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 119223531) is 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1csc(-c2ccc(Cl)s2)n1)C(=O)O.
What is the InChIKey of 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is PPRRJQSRJIDAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S2/c1-2-6(12(17)18)14-10(16)7-5-19-11(15-7)8-3-4-9(13)20-8/h3-6H,2H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 330.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119223531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).