3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol

C15H9ClN2O4S — CID 135734491

IUPAC3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)c(O)c(Cl)c3)sc2c1
InChIInChI=1S/C15H9ClN2O4S/c16-10-5-8(6-12(19)15(10)20)1-4-14-17-11-3-2-9(18(21)22)7-13(11)23-14/h1-7,19-20H/b4-1+
InChIKeyNRIRIALBMIUKRW-DAFODLJHSA-N
MW348.77 g/mol
LogP4.44
Rot. Bonds3

About 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol

3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol (PubChem CID 135734491) has the molecular formula C15H9ClN2O4S and a molecular weight of 348.77 g/mol. Its IUPAC name is 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
PubChem CID135734491
Molecular FormulaC15H9ClN2O4S
Molecular Weight348.77 g/mol
Exact Mass348.00
IUPAC Name3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)c(O)c(Cl)c3)sc2c1
InChIInChI=1S/C15H9ClN2O4S/c16-10-5-8(6-12(19)15(10)20)1-4-14-17-11-3-2-9(18(21)22)7-13(11)23-14/h1-7,19-20H/b4-1+
InChIKeyNRIRIALBMIUKRW-DAFODLJHSA-N
XLogP4.44
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 9186497
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 6212738
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
The IUPAC name of 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol (CID 135734491) is 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol is O=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)c(O)c(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
The InChIKey is NRIRIALBMIUKRW-DAFODLJHSA-N. The full InChI is InChI=1S/C15H9ClN2O4S/c16-10-5-8(6-12(19)15(10)20)1-4-14-17-11-3-2-9(18(21)22)7-13(11)23-14/h1-7,19-20H/b4-1+.
What are the key properties of 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol?
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol has a molecular weight of 348.77 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 135734491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).