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

C14H15ClN2O2S — CID 115424410

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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