(3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

C12H9ClFNO2S — CID 850574

IUPAC(3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(Cl)sc1C(=O)Oc1cccc(F)c1C
InChIInChI=1S/C12H9ClFNO2S/c1-6-8(14)4-3-5-9(6)17-11(16)10-7(2)15-12(13)18-10/h3-5H,1-2H3
InChIKeyCHXONYWGOJNRSZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.77
Rot. Bonds2

About (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

(3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 850574) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID850574
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Name(3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(Cl)sc1C(=O)Oc1cccc(F)c1C
InChIInChI=1S/C12H9ClFNO2S/c1-6-8(14)4-3-5-9(6)17-11(16)10-7(2)15-12(13)18-10/h3-5H,1-2H3
InChIKeyCHXONYWGOJNRSZ-UHFFFAOYSA-N
XLogP3.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate (CID 850574) is (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(Cl)sc1C(=O)Oc1cccc(F)c1C.
What is the InChIKey of (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CHXONYWGOJNRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c1-6-8(14)4-3-5-9(6)17-11(16)10-7(2)15-12(13)18-10/h3-5H,1-2H3.
What are the key properties of (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate?
(3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylphenyl) 2-chloro-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).