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

C12H8ClN3O2S — CID 60844564

IUPACmethyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccccc2C#N)nc1Cl
InChIInChI=1S/C12H8ClN3O2S/c1-18-11(17)9-10(13)16-12(19-9)15-8-5-3-2-4-7(8)6-14/h2-5H,1H3,(H,15,16)
InChIKeyOWUWVWNFBVVASH-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.20
Rot. Bonds3

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

methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate (PubChem CID 60844564) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
PubChem CID60844564
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Namemethyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccccc2C#N)nc1Cl
InChIInChI=1S/C12H8ClN3O2S/c1-18-11(17)9-10(13)16-12(19-9)15-8-5-3-2-4-7(8)6-14/h2-5H,1H3,(H,15,16)
InChIKeyOWUWVWNFBVVASH-UHFFFAOYSA-N
XLogP3.20
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 82015757
methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398
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
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 79778588
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate (CID 60844564) is methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccccc2C#N)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is OWUWVWNFBVVASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c1-18-11(17)9-10(13)16-12(19-9)15-8-5-3-2-4-7(8)6-14/h2-5H,1H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 293.74 g/mol, XLogP of 3.20, 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-cyanoanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).