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

C12H10ClFN2O2S — CID 54926722

IUPACmethyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(F)cc2C)nc1Cl
InChIInChI=1S/C12H10ClFN2O2S/c1-6-5-7(14)3-4-8(6)15-12-16-10(13)9(19-12)11(17)18-2/h3-5H,1-2H3,(H,15,16)
InChIKeySHTBRGNXFATBIN-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.77
Rot. Bonds3

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

methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 54926722) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate
PubChem CID54926722
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Namemethyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(F)cc2C)nc1Cl
InChIInChI=1S/C12H10ClFN2O2S/c1-6-5-7(14)3-4-8(6)15-12-16-10(13)9(19-12)11(17)18-2/h3-5H,1-2H3,(H,15,16)
InChIKeySHTBRGNXFATBIN-UHFFFAOYSA-N
XLogP3.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate (CID 54926722) is methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(F)cc2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is SHTBRGNXFATBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-6-5-7(14)3-4-8(6)15-12-16-10(13)9(19-12)11(17)18-2/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 300.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54926722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).