4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

C20H18BrClN4O2S — CID 23824830

IUPAC4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc(Br)cc2)cs/c1=N\C(C)C)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18BrClN4O2S/c1-12(2)23-20-25(19(11-29-20)14-4-7-16(21)8-5-14)24-13(3)15-6-9-17(22)18(10-15)26(27)28/h4-12H,1-3H3/b23-20-,24-13?
InChIKeyFFUHCGXXDUSLFN-LXMJKDPWSA-N
MW493.81 g/mol
LogP6.12
Rot. Bonds5

About 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23824830) has the molecular formula C20H18BrClN4O2S and a molecular weight of 493.81 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
PubChem CID23824830
Molecular FormulaC20H18BrClN4O2S
Molecular Weight493.81 g/mol
Exact Mass492.00
IUPAC Name4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc(Br)cc2)cs/c1=N\C(C)C)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18BrClN4O2S/c1-12(2)23-20-25(19(11-29-20)14-4-7-16(21)8-5-14)24-13(3)15-6-9-17(22)18(10-15)26(27)28/h4-12H,1-3H3/b23-20-,24-13?
InChIKeyFFUHCGXXDUSLFN-LXMJKDPWSA-N
XLogP6.12
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.81
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668
3-[1-(furan-2-yl)ethylideneamino]-4-(4-methylphenyl)-N-propan-2-yl-1,3-thiazol-2-imine
CID 23908285
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 4041828
4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23882680
3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23733070
(1R)-1-[5-(5-bromo-2-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942327
4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23911814
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
N-methyl-4-phenyl-3-(1-phenylethylideneamino)-1,3-thiazol-2-imine
CID 23936914
2-[N-[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135768800
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene
CID 124562419

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (CID 23824830) is 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc(Br)cc2)cs/c1=N\C(C)C)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The InChIKey is FFUHCGXXDUSLFN-LXMJKDPWSA-N. The full InChI is InChI=1S/C20H18BrClN4O2S/c1-12(2)23-20-25(19(11-29-20)14-4-7-16(21)8-5-14)24-13(3)15-6-9-17(22)18(10-15)26(27)28/h4-12H,1-3H3/b23-20-,24-13?.
What are the key properties of 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 493.81 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23824830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).