(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C24H13BrN2S2 — CID 6009555

IUPAC(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc3sc4ccccc4c3c2)cs1
InChIInChI=1S/C24H13BrN2S2/c25-18-8-5-15(6-9-18)11-17(13-26)24-27-21(14-28-24)16-7-10-23-20(12-16)19-3-1-2-4-22(19)29-23/h1-12,14H/b17-11+
InChIKeyQJPONZVZUWQEMQ-GZTJUZNOSA-N
MW473.42 g/mol
LogP8.00
Rot. Bonds3

About (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6009555) has the molecular formula C24H13BrN2S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID6009555
Molecular FormulaC24H13BrN2S2
Molecular Weight473.42 g/mol
Exact Mass471.97
IUPAC Name(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc3sc4ccccc4c3c2)cs1
InChIInChI=1S/C24H13BrN2S2/c25-18-8-5-15(6-9-18)11-17(13-26)24-27-21(14-28-24)16-7-10-23-20(12-16)19-3-1-2-4-22(19)29-23/h1-12,14H/b17-11+
InChIKeyQJPONZVZUWQEMQ-GZTJUZNOSA-N
XLogP8.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 58.00
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

(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
CID 4313225
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(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
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6112944
(E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864215
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 18864205

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6009555) is (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2ccc3sc4ccccc4c3c2)cs1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is QJPONZVZUWQEMQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H13BrN2S2/c25-18-8-5-15(6-9-18)11-17(13-26)24-27-21(14-28-24)16-7-10-23-20(12-16)19-3-1-2-4-22(19)29-23/h1-12,14H/b17-11+.
What are the key properties of (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 473.42 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).