2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile

C23H22N2OS — CID 2833718

IUPAC2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(C(C#N)=Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C23H22N2OS/c1-3-4-5-17-6-10-19(11-7-17)22-16-27-23(25-22)20(15-24)14-18-8-12-21(26-2)13-9-18/h6-14,16H,3-5H2,1-2H3
InChIKeyFPNBYXBWLHPTIN-UHFFFAOYSA-N
MW374.51 g/mol
LogP6.23
Rot. Bonds7

About 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile

2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 2833718) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID2833718
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(C(C#N)=Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C23H22N2OS/c1-3-4-5-17-6-10-19(11-7-17)22-16-27-23(25-22)20(15-24)14-18-8-12-21(26-2)13-9-18/h6-14,16H,3-5H2,1-2H3
InChIKeyFPNBYXBWLHPTIN-UHFFFAOYSA-N
XLogP6.23
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135721710
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile (CID 2833718) is 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile is CCCCc1ccc(-c2csc(C(C#N)=Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is FPNBYXBWLHPTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-3-4-5-17-6-10-19(11-7-17)22-16-27-23(25-22)20(15-24)14-18-8-12-21(26-2)13-9-18/h6-14,16H,3-5H2,1-2H3.
What are the key properties of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 374.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2833718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).