(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C18H12BrN3S — CID 1223314

IUPAC(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H12BrN3S/c19-15-6-4-5-13(9-15)17-12-23-18(22-17)14(10-20)11-21-16-7-2-1-3-8-16/h1-9,11-12,21H/b14-11+
InChIKeyPYOBRCXEGKIWGN-SDNWHVSQSA-N
MW382.29 g/mol
LogP5.55
Rot. Bonds4

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

(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1223314) has the molecular formula C18H12BrN3S and a molecular weight of 382.29 g/mol. Its IUPAC name is (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1223314
Molecular FormulaC18H12BrN3S
Molecular Weight382.29 g/mol
Exact Mass380.99
IUPAC Name(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H12BrN3S/c19-15-6-4-5-13(9-15)17-12-23-18(22-17)14(10-20)11-21-16-7-2-1-3-8-16/h1-9,11-12,21H/b14-11+
InChIKeyPYOBRCXEGKIWGN-SDNWHVSQSA-N
XLogP5.55
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.55
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

(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2870698
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
CID 3836115
propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 27532541
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 51045223
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 3769740
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1223314) is (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\Nc1ccccc1)c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is PYOBRCXEGKIWGN-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H12BrN3S/c19-15-6-4-5-13(9-15)17-12-23-18(22-17)14(10-20)11-21-16-7-2-1-3-8-16/h1-9,11-12,21H/b14-11+.
What are the key properties of (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 382.29 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1223314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).