3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C24H25N3S — CID 23761158

IUPAC3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCc1ccc(NC=C(C#N)c2nc(-c3ccc(CC)cc3)cs2)cc1
InChIInChI=1S/C24H25N3S/c1-3-5-6-19-9-13-22(14-10-19)26-16-21(15-25)24-27-23(17-28-24)20-11-7-18(4-2)8-12-20/h7-14,16-17,26H,3-6H2,1-2H3
InChIKeyQTEQKIISFOCVJH-UHFFFAOYSA-N
MW387.55 g/mol
LogP6.69
Rot. Bonds8

About 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 23761158) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID23761158
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCc1ccc(NC=C(C#N)c2nc(-c3ccc(CC)cc3)cs2)cc1
InChIInChI=1S/C24H25N3S/c1-3-5-6-19-9-13-22(14-10-19)26-16-21(15-25)24-27-23(17-28-24)20-11-7-18(4-2)8-12-20/h7-14,16-17,26H,3-6H2,1-2H3
InChIKeyQTEQKIISFOCVJH-UHFFFAOYSA-N
XLogP6.69
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135721710
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2833718
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 23761158) is 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCc1ccc(NC=C(C#N)c2nc(-c3ccc(CC)cc3)cs2)cc1.
What is the InChIKey of 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is QTEQKIISFOCVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S/c1-3-5-6-19-9-13-22(14-10-19)26-16-21(15-25)24-27-23(17-28-24)20-11-7-18(4-2)8-12-20/h7-14,16-17,26H,3-6H2,1-2H3.
What are the key properties of 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 387.55 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 23761158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).