2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile

C22H18N4O3S — CID 166369633

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3ccc4nc(C)[nH]c4c3)n2)cc1OC
InChIInChI=1S/C22H18N4O3S/c1-12-24-16-6-4-14(8-17(16)25-12)21(27)15(10-23)22-26-18(11-30-22)13-5-7-19(28-2)20(9-13)29-3/h4-9,11,15H,1-3H3,(H,24,25)
InChIKeyDGLRPDGWPGRWIR-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile (PubChem CID 166369633) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile
PubChem CID166369633
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3ccc4nc(C)[nH]c4c3)n2)cc1OC
InChIInChI=1S/C22H18N4O3S/c1-12-24-16-6-4-14(8-17(16)25-12)21(27)15(10-23)22-26-18(11-30-22)13-5-7-19(28-2)20(9-13)29-3/h4-9,11,15H,1-3H3,(H,24,25)
InChIKeyDGLRPDGWPGRWIR-UHFFFAOYSA-N
XLogP4.50
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile (CID 166369633) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile is COc1ccc(-c2csc(C(C#N)C(=O)c3ccc4nc(C)[nH]c4c3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile?
The InChIKey is DGLRPDGWPGRWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-12-24-16-6-4-14(8-17(16)25-12)21(27)15(10-23)22-26-18(11-30-22)13-5-7-19(28-2)20(9-13)29-3/h4-9,11,15H,1-3H3,(H,24,25).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile has a molecular weight of 418.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 166369633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).