methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate

C11H8ClFN2O2S — CID 113307015

IUPACmethyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H8ClFN2O2S/c1-17-10(16)9-5-18-11(15-9)14-8-3-2-6(12)4-7(8)13/h2-5H,1H3,(H,14,15)
InChIKeyAPWGLQVMEVRHAW-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.47
Rot. Bonds3

About methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate

methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 113307015) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID113307015
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC Namemethyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H8ClFN2O2S/c1-17-10(16)9-5-18-11(15-9)14-8-3-2-6(12)4-7(8)13/h2-5H,1H3,(H,14,15)
InChIKeyAPWGLQVMEVRHAW-UHFFFAOYSA-N
XLogP3.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423315
methyl 2-(2-chloro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 113306688
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
CID 66451231
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
2-(2,3,4-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 79023733
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 116700994

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 113307015) is methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2ccc(Cl)cc2F)n1.
What is the InChIKey of methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is APWGLQVMEVRHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c1-17-10(16)9-5-18-11(15-9)14-8-3-2-6(12)4-7(8)13/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate?
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 286.72 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113307015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).