2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C16H16ClN3O4S — CID 119244736

IUPAC2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NC(CC(=O)NCc1nc(C(=O)O)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4S/c1-9(21)19-12(10-2-4-11(17)5-3-10)6-14(22)18-7-15-20-13(8-25-15)16(23)24/h2-5,8,12H,6-7H2,1H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyFFIHRQPMWZAUHW-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.38
Rot. Bonds7

About 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244736) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244736
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)NC(CC(=O)NCc1nc(C(=O)O)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4S/c1-9(21)19-12(10-2-4-11(17)5-3-10)6-14(22)18-7-15-20-13(8-25-15)16(23)24/h2-5,8,12H,6-7H2,1H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyFFIHRQPMWZAUHW-UHFFFAOYSA-N
XLogP2.38
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

(3R)-3-acetamido-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 51980916
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
3-acetamido-3-(4-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043579
(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]propanamide
CID 95352314
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
CID 42885719
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223
3-acetamido-3-(4-chlorophenyl)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119432712
2-[[(2,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379482
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244736) is 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(=O)NC(CC(=O)NCc1nc(C(=O)O)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FFIHRQPMWZAUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-9(21)19-12(10-2-4-11(17)5-3-10)6-14(22)18-7-15-20-13(8-25-15)16(23)24/h2-5,8,12H,6-7H2,1H3,(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 381.84 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).