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

C12H12N2O3S2 — CID 43355092

IUPAC4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(-c2ccsc2)n1
InChIInChI=1S/C12H12N2O3S2/c15-10(16)2-1-4-13-11(17)9-7-19-12(14-9)8-3-5-18-6-8/h3,5-7H,1-2,4H2,(H,13,17)(H,15,16)
InChIKeyCZQGUKZONLEMQO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.47
Rot. Bonds6

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

4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 43355092) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID43355092
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(-c2ccsc2)n1
InChIInChI=1S/C12H12N2O3S2/c15-10(16)2-1-4-13-11(17)9-7-19-12(14-9)8-3-5-18-6-8/h3,5-7H,1-2,4H2,(H,13,17)(H,15,16)
InChIKeyCZQGUKZONLEMQO-UHFFFAOYSA-N
XLogP2.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 43354490
N-ethyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 51229416
N-(2-sulfamoylethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 56787733
N-(3-imidazol-1-ylpropyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 86911998
2-hydroxy-3-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 66166847
N-[2-(cyclohexen-1-yl)ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 46628227
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
N-(3-hydroxy-4-methoxybutyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 103877534
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171
benzyl 2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetate
CID 51238548
N-(1H-pyrrol-3-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 106385182
N-(4-hydroxy-2-methylbutyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 66107326

Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 43355092) is 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1csc(-c2ccsc2)n1.
What is the InChIKey of 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is CZQGUKZONLEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10(16)2-1-4-13-11(17)9-7-19-12(14-9)8-3-5-18-6-8/h3,5-7H,1-2,4H2,(H,13,17)(H,15,16).
What are the key properties of 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43355092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).