4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine

C23H18BrN3O2S — CID 23959323

IUPAC4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine
SMILESCC(c1ccccc1)n1c(-c2ccccc2Br)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H18BrN3O2S/c1-16(17-9-3-2-4-10-17)26-22(18-11-5-6-12-19(18)24)15-30-23(26)25-20-13-7-8-14-21(20)27(28)29/h2-16H,1H3/b25-23-
InChIKeyRTOKEIXSFBJALY-BZZOAKBMSA-N
MW480.39 g/mol
LogP6.73
Rot. Bonds5

About 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine

4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 23959323) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine
PubChem CID23959323
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine
SMILESCC(c1ccccc1)n1c(-c2ccccc2Br)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H18BrN3O2S/c1-16(17-9-3-2-4-10-17)26-22(18-11-5-6-12-19(18)24)15-30-23(26)25-20-13-7-8-14-21(20)27(28)29/h2-16H,1H3/b25-23-
InChIKeyRTOKEIXSFBJALY-BZZOAKBMSA-N
XLogP6.73
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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

4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23795704
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23769735
4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23905664
3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23989799
3-(2-ethylhexyl)-4-naphthalen-1-yl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23768420
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23875356
4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23908951
3-butyl-4-methyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23741646
3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23912390
6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23908657
3-cyclohexyl-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23792013

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine (CID 23959323) is 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine is CC(c1ccccc1)n1c(-c2ccccc2Br)cs/c1=N\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is RTOKEIXSFBJALY-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-16(17-9-3-2-4-10-17)26-22(18-11-5-6-12-19(18)24)15-30-23(26)25-20-13-7-8-14-21(20)27(28)29/h2-16H,1H3/b25-23-.
What are the key properties of 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine?
4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine has a molecular weight of 480.39 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-N-(2-nitrophenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23959323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).