3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

C15H15ClN2O3S — CID 119220562

IUPAC3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H15ClN2O3S/c1-9(6-14(20)21)17-13(19)7-12-8-22-15(18-12)10-2-4-11(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyWRGVPDDDMPQACL-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.99
Rot. Bonds6

About 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 119220562) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID119220562
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H15ClN2O3S/c1-9(6-14(20)21)17-13(19)7-12-8-22-15(18-12)10-2-4-11(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyWRGVPDDDMPQACL-UHFFFAOYSA-N
XLogP2.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 29131539
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790
N-[1-(4-chlorophenyl)-2,2-dihydroxyethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 146248223
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119206740
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 18189786
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-cyclooctylacetamide
CID 39084543
(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667
2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 45369620
N-propan-2-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152022
cis-(1R,3S)-3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678603

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 119220562) is 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is WRGVPDDDMPQACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-9(6-14(20)21)17-13(19)7-12-8-22-15(18-12)10-2-4-11(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 338.82 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119220562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).