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

C12H8FN3O2S — CID 80571491

IUPACmethyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)c(C#N)c2)s1
InChIInChI=1S/C12H8FN3O2S/c1-18-11(17)10-6-15-12(19-10)16-8-2-3-9(13)7(4-8)5-14/h2-4,6H,1H3,(H,15,16)
InChIKeyYWWPXKXFHBDZOR-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.68
Rot. Bonds3

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

methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate (PubChem CID 80571491) has the molecular formula C12H8FN3O2S and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
PubChem CID80571491
Molecular FormulaC12H8FN3O2S
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Namemethyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)c(C#N)c2)s1
InChIInChI=1S/C12H8FN3O2S/c1-18-11(17)10-6-15-12(19-10)16-8-2-3-9(13)7(4-8)5-14/h2-4,6H,1H3,(H,15,16)
InChIKeyYWWPXKXFHBDZOR-UHFFFAOYSA-N
XLogP2.68
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 80571651
methyl 2-(5-chloro-2-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80572347
methyl 2-(4-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 80570836
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 80572029
methyl 2-(4-chloro-3-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 107623558
methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571341
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
methyl 2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103744
methyl 2-(4-propoxyanilino)-1,3-thiazole-5-carboxylate
CID 80571492
methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate
CID 80572767
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
methyl 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103549

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate (CID 80571491) is methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2ccc(F)c(C#N)c2)s1.
What is the InChIKey of methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is YWWPXKXFHBDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S/c1-18-11(17)10-6-15-12(19-10)16-8-2-3-9(13)7(4-8)5-14/h2-4,6H,1H3,(H,15,16).
What are the key properties of methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate?
methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).