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

C13H7ClN4O2S — CID 107792352

IUPACmethyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(C#N)c(C#N)c2)nc1Cl
InChIInChI=1S/C13H7ClN4O2S/c1-20-12(19)10-11(14)18-13(21-10)17-9-3-2-7(5-15)8(4-9)6-16/h2-4H,1H3,(H,17,18)
InChIKeyRBPIRLFDVBDLBM-UHFFFAOYSA-N
MW318.75 g/mol
LogP3.07
Rot. Bonds3

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

methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate (PubChem CID 107792352) has the molecular formula C13H7ClN4O2S and a molecular weight of 318.75 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
PubChem CID107792352
Molecular FormulaC13H7ClN4O2S
Molecular Weight318.75 g/mol
Exact Mass318.00
IUPAC Namemethyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(C#N)c(C#N)c2)nc1Cl
InChIInChI=1S/C13H7ClN4O2S/c1-20-12(19)10-11(14)18-13(21-10)17-9-3-2-7(5-15)8(4-9)6-16/h2-4H,1H3,(H,17,18)
InChIKeyRBPIRLFDVBDLBM-UHFFFAOYSA-N
XLogP3.07
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 60844564
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 82015757
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 114261157
methyl 4-chloro-2-[4-(2-hydroxyethoxy)-3-methylanilino]-1,3-thiazole-5-carboxylate
CID 133451087
methyl 4-chloro-2-(4-propylanilino)-1,3-thiazole-5-carboxylate
CID 60844737
methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
methyl 4-chloro-2-(2-methoxy-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 60845445
methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate
CID 133429643

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate (CID 107792352) is methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(C#N)c(C#N)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is RBPIRLFDVBDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O2S/c1-20-12(19)10-11(14)18-13(21-10)17-9-3-2-7(5-15)8(4-9)6-16/h2-4H,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 318.75 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 107792352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).