2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

C16H17ClN2O3S — CID 119954742

IUPAC2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H17ClN2O3S/c1-3-10(2)19(8-14(20)21)16(22)13-9-23-15(18-13)11-5-4-6-12(17)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,20,21)
InChIKeyKKNAOROHYBBKMB-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.79
Rot. Bonds6

About 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 119954742) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID119954742
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H17ClN2O3S/c1-3-10(2)19(8-14(20)21)16(22)13-9-23-15(18-13)11-5-4-6-12(17)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,20,21)
InChIKeyKKNAOROHYBBKMB-UHFFFAOYSA-N
XLogP3.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
2-(3-chlorophenyl)-N-[(2S)-1-cyanopropan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 95145000
2-(3-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 111543202
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
2-[butan-2-yl-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 119955178
N-(3-aminobutyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119496862
N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 52789665
2-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 55388630
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
2-(3-chlorophenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-4-carboxamide
CID 134059905
2-(3-chlorophenyl)-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119824421
2-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-propylamino]acetic acid
CID 119204842

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 119954742) is 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is KKNAOROHYBBKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-3-10(2)19(8-14(20)21)16(22)13-9-23-15(18-13)11-5-4-6-12(17)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 352.84 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 119954742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).