(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile

C22H17ClN2OS — CID 18274205

IUPAC(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
SMILESCCCc1ccc(C(=O)/C(C#N)=C/c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H17ClN2OS/c1-2-3-15-4-6-16(7-5-15)21(26)18(13-24)12-20-14-27-22(25-20)17-8-10-19(23)11-9-17/h4-12,14H,2-3H2,1H3/b18-12+
InChIKeyZCLUYDGZRCRFAH-LDADJPATSA-N
MW392.91 g/mol
LogP6.21
Rot. Bonds6

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

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile (PubChem CID 18274205) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
PubChem CID18274205
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
SMILESCCCc1ccc(C(=O)/C(C#N)=C/c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H17ClN2OS/c1-2-3-15-4-6-16(7-5-15)21(26)18(13-24)12-20-14-27-22(25-20)17-8-10-19(23)11-9-17/h4-12,14H,2-3H2,1H3/b18-12+
InChIKeyZCLUYDGZRCRFAH-LDADJPATSA-N
XLogP6.21
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8865009
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27718232
4-chloro-2-(4-propylphenyl)-1,3-thiazole
CID 83158999
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
2-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 2115215
(Z)-3-(4-phenoxyphenyl)-2-(4-propylbenzoyl)prop-2-enenitrile
CID 92955739
2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
CID 60582978
3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
CID 116890055
N-[(Z)-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175195
(E)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 27718484
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile (CID 18274205) is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile is CCCc1ccc(C(=O)/C(C#N)=C/c2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
The InChIKey is ZCLUYDGZRCRFAH-LDADJPATSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c1-2-3-15-4-6-16(7-5-15)21(26)18(13-24)12-20-14-27-22(25-20)17-8-10-19(23)11-9-17/h4-12,14H,2-3H2,1H3/b18-12+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile?
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile has a molecular weight of 392.91 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile is sourced from PubChem (CID 18274205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).