(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H13BrN2OS — CID 18558343

IUPAC(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\c3ccccc3Br)n2)cc1
InChIInChI=1S/C19H13BrN2OS/c1-23-16-8-6-13(7-9-16)18-12-24-19(22-18)15(11-21)10-14-4-2-3-5-17(14)20/h2-10,12H,1H3/b15-10-
InChIKeyYOKDOXSEXUTDHT-GDNBJRDFSA-N
MW397.30 g/mol
LogP5.65
Rot. Bonds4

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

(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18558343) has the molecular formula C19H13BrN2OS and a molecular weight of 397.30 g/mol. Its IUPAC name is (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18558343
Molecular FormulaC19H13BrN2OS
Molecular Weight397.30 g/mol
Exact Mass395.99
IUPAC Name(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\c3ccccc3Br)n2)cc1
InChIInChI=1S/C19H13BrN2OS/c1-23-16-8-6-13(7-9-16)18-12-24-19(22-18)15(11-21)10-14-4-2-3-5-17(14)20/h2-10,12H,1H3/b15-10-
InChIKeyYOKDOXSEXUTDHT-GDNBJRDFSA-N
XLogP5.65
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 55.65
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

3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 20994922
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2753834
3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2837449
(E)-3-(5-methoxyfuran-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6044745
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 2345996
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18558343) is (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C\c3ccccc3Br)n2)cc1.
What is the InChIKey of (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is YOKDOXSEXUTDHT-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H13BrN2OS/c1-23-16-8-6-13(7-9-16)18-12-24-19(22-18)15(11-21)10-14-4-2-3-5-17(14)20/h2-10,12H,1H3/b15-10-.
What are the key properties of (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 397.30 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).