(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C20H15ClN4S — CID 101002309

IUPAC(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(/N=N/c2sc(/C(C#N)=C\c3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C20H15ClN4S/c1-13-3-9-18(10-4-13)24-25-19-14(2)23-20(26-19)16(12-22)11-15-5-7-17(21)8-6-15/h3-11H,1-2H3/b16-11-,25-24+
InChIKeyJCUOIWKHYYKMRG-WEXQZUKMSA-N
MW378.89 g/mol
LogP6.89
Rot. Bonds4

About (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 101002309) has the molecular formula C20H15ClN4S and a molecular weight of 378.89 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID101002309
Molecular FormulaC20H15ClN4S
Molecular Weight378.89 g/mol
Exact Mass378.07
IUPAC Name(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(/N=N/c2sc(/C(C#N)=C\c3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C20H15ClN4S/c1-13-3-9-18(10-4-13)24-25-19-14(2)23-20(26-19)16(12-22)11-15-5-7-17(21)8-6-15/h3-11H,1-2H3/b16-11-,25-24+
InChIKeyJCUOIWKHYYKMRG-WEXQZUKMSA-N
XLogP6.89
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.89
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 25266506
(2E)-N-(4-chloroanilino)-4-methyl-5-phenyldiazenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 135482844
(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
CID 171984066
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 39373785
(E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
CID 166611225
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6260610
N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3661237
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3139736

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 101002309) is (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(/N=N/c2sc(/C(C#N)=C\c3ccc(Cl)cc3)nc2C)cc1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is JCUOIWKHYYKMRG-WEXQZUKMSA-N. The full InChI is InChI=1S/C20H15ClN4S/c1-13-3-9-18(10-4-13)24-25-19-14(2)23-20(26-19)16(12-22)11-15-5-7-17(21)8-6-15/h3-11H,1-2H3/b16-11-,25-24+.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 378.89 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 101002309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).