methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate

C12H7ClFN3O2S — CID 82015757

IUPACmethyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(F)cc2C#N)nc1Cl
InChIInChI=1S/C12H7ClFN3O2S/c1-19-11(18)9-10(13)17-12(20-9)16-8-3-2-7(14)4-6(8)5-15/h2-4H,1H3,(H,16,17)
InChIKeyZYXBLGMMSBOTMX-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.34
Rot. Bonds3

About methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate (PubChem CID 82015757) has the molecular formula C12H7ClFN3O2S and a molecular weight of 311.73 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
PubChem CID82015757
Molecular FormulaC12H7ClFN3O2S
Molecular Weight311.73 g/mol
Exact Mass310.99
IUPAC Namemethyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(F)cc2C#N)nc1Cl
InChIInChI=1S/C12H7ClFN3O2S/c1-19-11(18)9-10(13)17-12(20-9)16-8-3-2-7(14)4-6(8)5-15/h2-4H,1H3,(H,16,17)
InChIKeyZYXBLGMMSBOTMX-UHFFFAOYSA-N
XLogP3.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 60844564
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
methyl 5-amino-6-(2-cyano-4-fluoroanilino)pyridine-2-carboxylate
CID 114407384
methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 4-chloro-2-(2-methoxy-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 60845445
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-5-fluorobenzonitrile
CID 55231719
methyl 4-chloro-2-(3-fluorophenoxy)-1,3-thiazole-5-carboxylate
CID 54915221
methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate
CID 60845100

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate (CID 82015757) is methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(F)cc2C#N)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is ZYXBLGMMSBOTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O2S/c1-19-11(18)9-10(13)17-12(20-9)16-8-3-2-7(14)4-6(8)5-15/h2-4H,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 311.73 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82015757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).