5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile

C13H13N3O2S — CID 79375201

IUPAC5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCOc1cc(Nc2snc(C)c2C#N)cc(OC)c1
InChIInChI=1S/C13H13N3O2S/c1-8-12(7-14)13(19-16-8)15-9-4-10(17-2)6-11(5-9)18-3/h4-6,15H,1-3H3
InChIKeyOAYLQGWMPIWMCD-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.08
Rot. Bonds4

About 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375201) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375201
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCOc1cc(Nc2snc(C)c2C#N)cc(OC)c1
InChIInChI=1S/C13H13N3O2S/c1-8-12(7-14)13(19-16-8)15-9-4-10(17-2)6-11(5-9)18-3/h4-6,15H,1-3H3
InChIKeyOAYLQGWMPIWMCD-UHFFFAOYSA-N
XLogP3.08
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375201) is 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is COc1cc(Nc2snc(C)c2C#N)cc(OC)c1.
What is the InChIKey of 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is OAYLQGWMPIWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-12(7-14)13(19-16-8)15-9-4-10(17-2)6-11(5-9)18-3/h4-6,15H,1-3H3.
What are the key properties of 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 275.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).