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

C18H10BrN3O2S — CID 3898172

IUPAC3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Br)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H10BrN3O2S/c19-16-7-2-1-4-12(16)8-14(10-20)18-21-17(11-25-18)13-5-3-6-15(9-13)22(23)24/h1-9,11H
InChIKeyRSFRDOZUWRTDIV-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.54
Rot. Bonds4

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

3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3898172) has the molecular formula C18H10BrN3O2S and a molecular weight of 412.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3898172
Molecular FormulaC18H10BrN3O2S
Molecular Weight412.27 g/mol
Exact Mass410.97
IUPAC Name3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Br)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H10BrN3O2S/c19-16-7-2-1-4-12(16)8-14(10-20)18-21-17(11-25-18)13-5-3-6-15(9-13)22(23)24/h1-9,11H
InChIKeyRSFRDOZUWRTDIV-UHFFFAOYSA-N
XLogP5.54
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135470826
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046
(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7373529
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18807285
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 18864204
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 6196785
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
CID 7448344

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3898172) is 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccccc1Br)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is RSFRDOZUWRTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN3O2S/c19-16-7-2-1-4-12(16)8-14(10-20)18-21-17(11-25-18)13-5-3-6-15(9-13)22(23)24/h1-9,11H.
What are the key properties of 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 412.27 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3898172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).