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

C12H9Cl2NO2S — CID 81492328

IUPAC2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(Cl)c(Cl)c2)sc1CC(=O)O
InChIInChI=1S/C12H9Cl2NO2S/c1-6-10(5-11(16)17)18-12(15-6)7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyLMTQGKBUVPTVQF-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.05
Rot. Bonds3

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

2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 81492328) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID81492328
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Name2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(Cl)c(Cl)c2)sc1CC(=O)O
InChIInChI=1S/C12H9Cl2NO2S/c1-6-10(5-11(16)17)18-12(15-6)7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyLMTQGKBUVPTVQF-UHFFFAOYSA-N
XLogP4.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 81492328) is 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(-c2ccc(Cl)c(Cl)c2)sc1CC(=O)O.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is LMTQGKBUVPTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-6-10(5-11(16)17)18-12(15-6)7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 302.18 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 81492328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).