2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol

C21H15N3O3S — CID 614588

IUPAC2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
SMILESCc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)sc2c1
InChIInChI=1S/C21H15N3O3S/c1-13-2-8-18-20(10-13)28-21(23-18)14-3-5-16(6-4-14)22-12-15-11-17(24(26)27)7-9-19(15)25/h2-12,25H,1H3/b22-12+
InChIKeyINCFCBPGHXKSHD-WSDLNYQXSA-N
MW389.44 g/mol
LogP5.64
Rot. Bonds4

About 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol

2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 614588) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
PubChem CID614588
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
SMILESCc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)sc2c1
InChIInChI=1S/C21H15N3O3S/c1-13-2-8-18-20(10-13)28-21(23-18)14-3-5-16(6-4-14)22-12-15-11-17(24(26)27)7-9-19(15)25/h2-12,25H,1H3/b22-12+
InChIKeyINCFCBPGHXKSHD-WSDLNYQXSA-N
XLogP5.64
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol (CID 614588) is 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is Cc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)sc2c1.
What is the InChIKey of 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is INCFCBPGHXKSHD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-13-2-8-18-20(10-13)28-21(23-18)14-3-5-16(6-4-14)22-12-15-11-17(24(26)27)7-9-19(15)25/h2-12,25H,1H3/b22-12+.
What are the key properties of 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol?
2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 389.44 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 614588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).