1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine

C21H14ClN3O2S — CID 3622175

IUPAC1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
SMILESCc1ccc2sc(-c3ccc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3)nc2c1
InChIInChI=1S/C21H14ClN3O2S/c1-13-2-9-20-18(10-13)24-21(28-20)15-4-6-16(7-5-15)23-12-14-3-8-17(22)19(11-14)25(26)27/h2-12H,1H3/b23-12+
InChIKeyQTPQGUQEHYEJLU-FSJBWODESA-N
MW407.88 g/mol
LogP6.58
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine

1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine (PubChem CID 3622175) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
PubChem CID3622175
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
SMILESCc1ccc2sc(-c3ccc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3)nc2c1
InChIInChI=1S/C21H14ClN3O2S/c1-13-2-9-20-18(10-13)24-21(28-20)15-4-6-16(7-5-15)23-12-14-3-8-17(22)19(11-14)25(26)27/h2-12H,1H3/b23-12+
InChIKeyQTPQGUQEHYEJLU-FSJBWODESA-N
XLogP6.58
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine (CID 3622175) is 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine is Cc1ccc2sc(-c3ccc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3)nc2c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine?
The InChIKey is QTPQGUQEHYEJLU-FSJBWODESA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c1-13-2-9-20-18(10-13)24-21(28-20)15-4-6-16(7-5-15)23-12-14-3-8-17(22)19(11-14)25(26)27/h2-12H,1H3/b23-12+.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine?
1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine has a molecular weight of 407.88 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 3622175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).