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

C23H23N3OS — CID 7113547

IUPAC(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCc1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1
InChIInChI=1S/C23H23N3OS/c1-3-4-6-17-9-11-20(12-10-17)25-15-19(14-24)23-26-22(16-28-23)18-7-5-8-21(13-18)27-2/h5,7-13,15-16,25H,3-4,6H2,1-2H3/b19-15-
InChIKeyVTYXKTYUSJGYFP-CYVLTUHYSA-N
MW389.52 g/mol
LogP6.14
Rot. Bonds8

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

(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 7113547) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID7113547
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCc1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1
InChIInChI=1S/C23H23N3OS/c1-3-4-6-17-9-11-20(12-10-17)25-15-19(14-24)23-26-22(16-28-23)18-7-5-8-21(13-18)27-2/h5,7-13,15-16,25H,3-4,6H2,1-2H3/b19-15-
InChIKeyVTYXKTYUSJGYFP-CYVLTUHYSA-N
XLogP6.14
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 7113547) is (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCc1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1.
What is the InChIKey of (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is VTYXKTYUSJGYFP-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-4-6-17-9-11-20(12-10-17)25-15-19(14-24)23-26-22(16-28-23)18-7-5-8-21(13-18)27-2/h5,7-13,15-16,25H,3-4,6H2,1-2H3/b19-15-.
What are the key properties of (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 389.52 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7113547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).