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

C21H16Cl2N2OS — CID 110531530

IUPAC(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1Cl
InChIInChI=1S/C21H16Cl2N2OS/c1-2-9-26-20-8-3-14(11-18(20)23)10-16(12-24)21-25-19(13-27-21)15-4-6-17(22)7-5-15/h3-8,10-11,13H,2,9H2,1H3/b16-10-
InChIKeyZAVFNWZEKKTNRW-YBEGLDIGSA-N
MW415.35 g/mol
LogP6.97
Rot. Bonds6

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

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 110531530) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
PubChem CID110531530
Molecular FormulaC21H16Cl2N2OS
Molecular Weight415.35 g/mol
Exact Mass414.04
IUPAC Name(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1Cl
InChIInChI=1S/C21H16Cl2N2OS/c1-2-9-26-20-8-3-14(11-18(20)23)10-16(12-24)21-25-19(13-27-21)15-4-6-17(22)7-5-15/h3-8,10-11,13H,2,9H2,1H3/b16-10-
InChIKeyZAVFNWZEKKTNRW-YBEGLDIGSA-N
XLogP6.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 56.97
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-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110531810
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile
CID 110531007
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110530315
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110532801
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3988319
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3123539
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864221
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile (CID 110531530) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1Cl.
What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is ZAVFNWZEKKTNRW-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c1-2-9-26-20-8-3-14(11-18(20)23)10-16(12-24)21-25-19(13-27-21)15-4-6-17(22)7-5-15/h3-8,10-11,13H,2,9H2,1H3/b16-10-.
What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile?
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 415.35 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110531530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).