(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C17H11BrN2S2 — CID 9365952

IUPAC(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H11BrN2S2/c1-11-2-4-12(5-3-11)15-10-21-17(20-15)13(9-19)8-14-6-7-16(18)22-14/h2-8,10H,1H3/b13-8+
InChIKeyFZOIJYOINGFPOJ-MDWZMJQESA-N
MW387.33 g/mol
LogP6.01
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 9365952) has the molecular formula C17H11BrN2S2 and a molecular weight of 387.33 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID9365952
Molecular FormulaC17H11BrN2S2
Molecular Weight387.33 g/mol
Exact Mass385.95
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H11BrN2S2/c1-11-2-4-12(5-3-11)15-10-21-17(20-15)13(9-19)8-14-6-7-16(18)22-14/h2-8,10H,1H3/b13-8+
InChIKeyFZOIJYOINGFPOJ-MDWZMJQESA-N
XLogP6.01
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 56.01
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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6249042
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
3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2839828
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2753834
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3444689
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 9365952) is (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(Br)s3)n2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is FZOIJYOINGFPOJ-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11BrN2S2/c1-11-2-4-12(5-3-11)15-10-21-17(20-15)13(9-19)8-14-6-7-16(18)22-14/h2-8,10H,1H3/b13-8+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 387.33 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 9365952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).