2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid

C12H10ClNO2S — CID 82092406

IUPAC2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2cccc(Cl)c2)c(CC(=O)O)s1
InChIInChI=1S/C12H10ClNO2S/c1-7-14-12(10(17-7)6-11(15)16)8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyNTQIHJONENEJMH-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid

2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 82092406) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID82092406
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2cccc(Cl)c2)c(CC(=O)O)s1
InChIInChI=1S/C12H10ClNO2S/c1-7-14-12(10(17-7)6-11(15)16)8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyNTQIHJONENEJMH-UHFFFAOYSA-N
XLogP3.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid (CID 82092406) is 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(-c2cccc(Cl)c2)c(CC(=O)O)s1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NTQIHJONENEJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-7-14-12(10(17-7)6-11(15)16)8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid?
2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 267.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82092406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).