2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole

C17H11ClN2O2S — CID 6028763

IUPAC2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(/C=C/c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H11ClN2O2S/c18-14-3-1-2-12(10-14)4-9-17-19-16(11-23-17)13-5-7-15(8-6-13)20(21)22/h1-11H/b9-4+
InChIKeyJFTYBOQUNMWWNL-RUDMXATFSA-N
MW342.81 g/mol
LogP5.54
Rot. Bonds4

About 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole

2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 6028763) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID6028763
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(/C=C/c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H11ClN2O2S/c18-14-3-1-2-12(10-14)4-9-17-19-16(11-23-17)13-5-7-15(8-6-13)20(21)22/h1-11H/b9-4+
InChIKeyJFTYBOQUNMWWNL-RUDMXATFSA-N
XLogP5.54
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.81
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
CID 6265947
4-(4-methylphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazole
CID 6036018
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223
2-[2-(3-bromophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4690778
4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine
CID 6182938
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
CID 54482005
4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
CID 67723463
3-(3-chlorophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 1407388
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole (CID 6028763) is 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(/C=C/c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is JFTYBOQUNMWWNL-RUDMXATFSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-14-3-1-2-12(10-14)4-9-17-19-16(11-23-17)13-5-7-15(8-6-13)20(21)22/h1-11H/b9-4+.
What are the key properties of 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole?
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 342.81 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 6028763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).