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

C13H13ClN2O3S2 — CID 119191125

IUPAC3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1csc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C13H13ClN2O3S2/c1-2-16(6-5-11(17)18)13(19)8-7-20-12(15-8)9-3-4-10(14)21-9/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyDKPZKRMAYFFACR-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.46
Rot. Bonds6

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

3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid (PubChem CID 119191125) has the molecular formula C13H13ClN2O3S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
PubChem CID119191125
Molecular FormulaC13H13ClN2O3S2
Molecular Weight344.85 g/mol
Exact Mass344.01
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1csc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C13H13ClN2O3S2/c1-2-16(6-5-11(17)18)13(19)8-7-20-12(15-8)9-3-4-10(14)21-9/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyDKPZKRMAYFFACR-UHFFFAOYSA-N
XLogP3.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-propylamino]acetic acid
CID 119205035
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191537
4-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119203967
2-(5-chlorothiophen-2-yl)-N-methoxy-N-methyl-1,3-thiazole-4-carboxamide
CID 47391839
3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid
CID 62788466
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119223531
2-(5-chlorothiophen-2-yl)-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 110904430
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 119408363
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190569
2-(5-chlorothiophen-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 47391969
4-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203701

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid (CID 119191125) is 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1csc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
The InChIKey is DKPZKRMAYFFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S2/c1-2-16(6-5-11(17)18)13(19)8-7-20-12(15-8)9-3-4-10(14)21-9/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid?
3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid has a molecular weight of 344.85 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).