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

C14H15ClN2O2S — CID 115424410

IUPAC2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N(C)C(C)c2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C14H15ClN2O2S/c1-8(10-5-4-6-11(15)7-10)17(3)14-16-12(13(18)19)9(2)20-14/h4-8H,1-3H3,(H,18,19)
InChIKeyCQOJZWFWKOTPST-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.00
Rot. Bonds4

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

2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115424410) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115424410
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N(C)C(C)c2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C14H15ClN2O2S/c1-8(10-5-4-6-11(15)7-10)17(3)14-16-12(13(18)19)9(2)20-14/h4-8H,1-3H3,(H,18,19)
InChIKeyCQOJZWFWKOTPST-UHFFFAOYSA-N
XLogP4.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 62985295
4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 80688239
N-[1-(3-chlorophenyl)ethyl]-N,4-dimethyl-5-(methylaminomethyl)-1,3-thiazol-2-amine
CID 62985300
5-methyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 115423620
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
5-chloro-6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 63537031
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
N-[1-(3-chlorophenyl)ethyl]-N,2,3-trimethylquinoxaline-6-carboxamide
CID 46591279
5-amino-6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carboxamide
CID 114406497
3-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 61139721
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 53271192
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115424410) is 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(N(C)C(C)c2cccc(Cl)c2)nc1C(=O)O.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is CQOJZWFWKOTPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(10-5-4-6-11(15)7-10)17(3)14-16-12(13(18)19)9(2)20-14/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).