[4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene

C16H10BrClN4O2S — CID 91426578

IUPAC[4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene
SMILESO=[N+]([O-])c1cc(C/N=N/c2nc(-c3ccc(Br)cc3)cs2)ccc1Cl
InChIInChI=1S/C16H10BrClN4O2S/c17-12-4-2-11(3-5-12)14-9-25-16(20-14)21-19-8-10-1-6-13(18)15(7-10)22(23)24/h1-7,9H,8H2/b21-19+
InChIKeyPBJIBQPYWPZUOP-XUTLUUPISA-N
MW437.71 g/mol
LogP6.42
Rot. Bonds5

About [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene

[4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene (PubChem CID 91426578) has the molecular formula C16H10BrClN4O2S and a molecular weight of 437.71 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene.

Molecular Properties

Compound Name[4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene
PubChem CID91426578
Molecular FormulaC16H10BrClN4O2S
Molecular Weight437.71 g/mol
Exact Mass435.94
IUPAC Name[4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene
SMILESO=[N+]([O-])c1cc(C/N=N/c2nc(-c3ccc(Br)cc3)cs2)ccc1Cl
InChIInChI=1S/C16H10BrClN4O2S/c17-12-4-2-11(3-5-12)14-9-25-16(20-14)21-19-8-10-1-6-13(18)15(7-10)22(23)24/h1-7,9H,8H2/b21-19+
InChIKeyPBJIBQPYWPZUOP-XUTLUUPISA-N
XLogP6.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

benzyl-[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazene
CID 91928514
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
4-[(4-chloro-3-nitrophenyl)diazenyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
CID 3601915
N-[[4-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782673
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
4-[2-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene
CID 69023273
(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706434
4-bromo-2-[(4-chloro-3-nitrophenyl)diazenyl]phenol
CID 3537149
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 21061257
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione
CID 132509012

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene?
The IUPAC name of [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene (CID 91426578) is [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene.
What is the SMILES notation for [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene?
The canonical SMILES for [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene is O=[N+]([O-])c1cc(C/N=N/c2nc(-c3ccc(Br)cc3)cs2)ccc1Cl.
What is the InChIKey of [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene?
The InChIKey is PBJIBQPYWPZUOP-XUTLUUPISA-N. The full InChI is InChI=1S/C16H10BrClN4O2S/c17-12-4-2-11(3-5-12)14-9-25-16(20-14)21-19-8-10-1-6-13(18)15(7-10)22(23)24/h1-7,9H,8H2/b21-19+.
What are the key properties of [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene?
[4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene has a molecular weight of 437.71 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-1,3-thiazol-2-yl]-[(4-chloro-3-nitrophenyl)methyl]diazene is sourced from PubChem (CID 91426578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).