4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile

C20H16N2O4S — CID 25258832

IUPAC4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile
SMILESCOc1cc(C(=O)c2csc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H16N2O4S/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13/h4-9,11H,1-3H3
InChIKeyZVEYCXZZSZYVNG-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.94
Rot. Bonds6

About 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile

4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile (PubChem CID 25258832) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile
PubChem CID25258832
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile
SMILESCOc1cc(C(=O)c2csc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H16N2O4S/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13/h4-9,11H,1-3H3
InChIKeyZVEYCXZZSZYVNG-UHFFFAOYSA-N
XLogP3.94
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile (CID 25258832) is 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile is COc1cc(C(=O)c2csc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is ZVEYCXZZSZYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-24-16-8-14(9-17(25-2)19(16)26-3)18(23)15-11-27-20(22-15)13-6-4-12(10-21)5-7-13/h4-9,11H,1-3H3.
What are the key properties of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile?
4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 25258832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).