(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H14ClN3S — CID 2253295

IUPAC(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H14ClN3S/c1-13-2-4-14(5-3-13)18-12-24-19(23-18)15(10-21)11-22-17-8-6-16(20)7-9-17/h2-9,11-12,22H,1H3/b15-11+
InChIKeyGAKRFUHAXQJZMZ-RVDMUPIBSA-N
MW351.86 g/mol
LogP5.75
Rot. Bonds4

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

(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2253295) has the molecular formula C19H14ClN3S and a molecular weight of 351.86 g/mol. Its IUPAC name is (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID2253295
Molecular FormulaC19H14ClN3S
Molecular Weight351.86 g/mol
Exact Mass351.06
IUPAC Name(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H14ClN3S/c1-13-2-4-14(5-3-13)18-12-24-19(23-18)15(10-21)11-22-17-8-6-16(20)7-9-17/h2-9,11-12,22H,1H3/b15-11+
InChIKeyGAKRFUHAXQJZMZ-RVDMUPIBSA-N
XLogP5.75
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
CID 3453185
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481
propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 27636628
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 6259817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2253295) is (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is GAKRFUHAXQJZMZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H14ClN3S/c1-13-2-4-14(5-3-13)18-12-24-19(23-18)15(10-21)11-22-17-8-6-16(20)7-9-17/h2-9,11-12,22H,1H3/b15-11+.
What are the key properties of (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 351.86 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2253295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).