2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid

C16H17ClN2O3S — CID 120530618

IUPAC2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
SMILESCc1nc(CCCC(=O)NC(C(=O)O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H17ClN2O3S/c1-10-18-13(9-23-10)3-2-4-14(20)19-15(16(21)22)11-5-7-12(17)8-6-11/h5-9,15H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyFRRUGFIESASZAK-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.37
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid

2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid (PubChem CID 120530618) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
PubChem CID120530618
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
SMILESCc1nc(CCCC(=O)NC(C(=O)O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H17ClN2O3S/c1-10-18-13(9-23-10)3-2-4-14(20)19-15(16(21)22)11-5-7-12(17)8-6-11/h5-9,15H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyFRRUGFIESASZAK-UHFFFAOYSA-N
XLogP3.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 120530265
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
CID 120530435
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110885409
N-[2-fluoro-1-(4-fluorophenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 166250206
3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
CID 120528347
1-(4-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 62799150
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 108808855
N-(2,4-dichlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332846
N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
CID 119495976

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid (CID 120530618) is 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid is Cc1nc(CCCC(=O)NC(C(=O)O)c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid?
The InChIKey is FRRUGFIESASZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-10-18-13(9-23-10)3-2-4-14(20)19-15(16(21)22)11-5-7-12(17)8-6-11/h5-9,15H,2-4H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid?
2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid has a molecular weight of 352.84 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid is sourced from PubChem (CID 120530618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).