(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile

C22H13BrN2S — CID 5338042

IUPAC(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C22H13BrN2S/c23-19-10-8-16(9-11-19)21-14-26-22(25-21)18(13-24)12-17-6-3-5-15-4-1-2-7-20(15)17/h1-12,14H/b18-12+
InChIKeyKIVAAIRJOZDWMF-LDADJPATSA-N
MW417.33 g/mol
LogP6.79
Rot. Bonds3

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

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 5338042) has the molecular formula C22H13BrN2S and a molecular weight of 417.33 g/mol. Its IUPAC name is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID5338042
Molecular FormulaC22H13BrN2S
Molecular Weight417.33 g/mol
Exact Mass416.00
IUPAC Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C22H13BrN2S/c23-19-10-8-16(9-11-19)21-14-26-22(25-21)18(13-24)12-17-6-3-5-15-4-1-2-7-20(15)17/h1-12,14H/b18-12+
InChIKeyKIVAAIRJOZDWMF-LDADJPATSA-N
XLogP6.79
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 2840041
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6199422
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6009555
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile (CID 5338042) is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile is N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is KIVAAIRJOZDWMF-LDADJPATSA-N. The full InChI is InChI=1S/C22H13BrN2S/c23-19-10-8-16(9-11-19)21-14-26-22(25-21)18(13-24)12-17-6-3-5-15-4-1-2-7-20(15)17/h1-12,14H/b18-12+.
What are the key properties of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile?
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 417.33 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 5338042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).