3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C25H26N2O3S — CID 167948493

IUPAC3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3ccc(C)c(C(C)(C)C)c3)n2)cc1OC
InChIInChI=1S/C25H26N2O3S/c1-15-7-8-17(11-19(15)25(2,3)4)23(28)18(13-26)24-27-20(14-31-24)16-9-10-21(29-5)22(12-16)30-6/h7-12,14,18H,1-6H3
InChIKeyOYVHYQGGFCMROX-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.92
Rot. Bonds6

About 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 167948493) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
PubChem CID167948493
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3ccc(C)c(C(C)(C)C)c3)n2)cc1OC
InChIInChI=1S/C25H26N2O3S/c1-15-7-8-17(11-19(15)25(2,3)4)23(28)18(13-26)24-27-20(14-31-24)16-9-10-21(29-5)22(12-16)30-6/h7-12,14,18H,1-6H3
InChIKeyOYVHYQGGFCMROX-UHFFFAOYSA-N
XLogP5.92
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 167948493) is 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is COc1ccc(-c2csc(C(C#N)C(=O)c3ccc(C)c(C(C)(C)C)c3)n2)cc1OC.
What is the InChIKey of 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The InChIKey is OYVHYQGGFCMROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-15-7-8-17(11-19(15)25(2,3)4)23(28)18(13-26)24-27-20(14-31-24)16-9-10-21(29-5)22(12-16)30-6/h7-12,14,18H,1-6H3.
What are the key properties of 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 434.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 167948493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).