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

C14H15N3O3S — CID 79370964

IUPAC3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile
SMILESCOc1cc(Nc2snc(C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C14H15N3O3S/c1-8-10(7-15)14(21-17-8)16-9-5-11(18-2)13(20-4)12(6-9)19-3/h5-6,16H,1-4H3
InChIKeyBRRGNTFPKQLMMV-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.09
Rot. Bonds5

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

3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile (PubChem CID 79370964) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile
PubChem CID79370964
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile
SMILESCOc1cc(Nc2snc(C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C14H15N3O3S/c1-8-10(7-15)14(21-17-8)16-9-5-11(18-2)13(20-4)12(6-9)19-3/h5-6,16H,1-4H3
InChIKeyBRRGNTFPKQLMMV-UHFFFAOYSA-N
XLogP3.09
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile (CID 79370964) is 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile is COc1cc(Nc2snc(C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile?
The InChIKey is BRRGNTFPKQLMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-10(7-15)14(21-17-8)16-9-5-11(18-2)13(20-4)12(6-9)19-3/h5-6,16H,1-4H3.
What are the key properties of 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile has a molecular weight of 305.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,4,5-trimethoxyanilino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79370964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).