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

C22H19ClN2S — CID 7285142

IUPAC(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H19ClN2S/c1-2-3-4-16-5-9-18(10-6-16)21-15-26-22(25-21)19(14-24)13-17-7-11-20(23)12-8-17/h5-13,15H,2-4H2,1H3/b19-13-
InChIKeyXIXWZCZYJMPSIV-UYRXBGFRSA-N
MW378.93 g/mol
LogP6.87
Rot. Bonds6

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

(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 7285142) has the molecular formula C22H19ClN2S and a molecular weight of 378.93 g/mol. Its IUPAC name is (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID7285142
Molecular FormulaC22H19ClN2S
Molecular Weight378.93 g/mol
Exact Mass378.10
IUPAC Name(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H19ClN2S/c1-2-3-4-16-5-9-18(10-6-16)21-15-26-22(25-21)19(14-24)13-17-7-11-20(23)12-8-17/h5-13,15H,2-4H2,1H3/b19-13-
InChIKeyXIXWZCZYJMPSIV-UYRXBGFRSA-N
XLogP6.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.93
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
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
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110532801
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
CID 110531530
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110531810
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110530315

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile (CID 7285142) is (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile is CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is XIXWZCZYJMPSIV-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H19ClN2S/c1-2-3-4-16-5-9-18(10-6-16)21-15-26-22(25-21)19(14-24)13-17-7-11-20(23)12-8-17/h5-13,15H,2-4H2,1H3/b19-13-.
What are the key properties of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile?
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 378.93 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 7285142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).