4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C14H13ClN2O3S — CID 70919717

IUPAC4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)NCc2cccc(Cl)c2)c(C(=O)O)s1
InChIInChI=1S/C14H13ClN2O3S/c1-8-17-11(13(21-8)14(19)20)6-12(18)16-7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyDDNJJDLAVRZLND-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.66
Rot. Bonds5

About 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70919717) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70919717
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)NCc2cccc(Cl)c2)c(C(=O)O)s1
InChIInChI=1S/C14H13ClN2O3S/c1-8-17-11(13(21-8)14(19)20)6-12(18)16-7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyDDNJJDLAVRZLND-UHFFFAOYSA-N
XLogP2.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 2107721
2-(3-chlorophenyl)-N-[(6-methylpyridazin-3-yl)methyl]acetamide
CID 110737958
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17402682
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
2-(1-benzothiophen-3-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 4119329
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096040
N-[(3-chlorophenyl)methyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18279656
N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4-methylbenzamide
CID 46651307
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-[(3-amino-4-methoxyphenyl)methyl]-2-(3-chlorophenyl)acetamide
CID 62503557

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 70919717) is 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC(=O)NCc2cccc(Cl)c2)c(C(=O)O)s1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DDNJJDLAVRZLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8-17-11(13(21-8)14(19)20)6-12(18)16-7-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.79 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70919717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).