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

C12H10ClFN2O3S — CID 60844738

IUPACmethyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(OC)c(F)c2)nc1Cl
InChIInChI=1S/C12H10ClFN2O3S/c1-18-8-4-3-6(5-7(8)14)15-12-16-10(13)9(20-12)11(17)19-2/h3-5H,1-2H3,(H,15,16)
InChIKeyNYHBYASOKHRAQH-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.47
Rot. Bonds4

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

methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate (PubChem CID 60844738) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate
PubChem CID60844738
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC Namemethyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(OC)c(F)c2)nc1Cl
InChIInChI=1S/C12H10ClFN2O3S/c1-18-8-4-3-6(5-7(8)14)15-12-16-10(13)9(20-12)11(17)19-2/h3-5H,1-2H3,(H,15,16)
InChIKeyNYHBYASOKHRAQH-UHFFFAOYSA-N
XLogP3.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate (CID 60844738) is methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(OC)c(F)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is NYHBYASOKHRAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c1-18-8-4-3-6(5-7(8)14)15-12-16-10(13)9(20-12)11(17)19-2/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-fluoro-4-methoxyanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).