(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile

C16H9N3O5S — CID 137283527

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N3O5S/c17-7-9(16-18-10-3-1-2-4-13(10)25-16)14(21)8-5-11(19(23)24)15(22)12(20)6-8/h1-6,20-22H/b14-9-
InChIKeyONHSAXYHQRARSD-ZROIWOOFSA-N
MW355.33 g/mol
LogP3.57
Rot. Bonds3

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 137283527) has the molecular formula C16H9N3O5S and a molecular weight of 355.33 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID137283527
Molecular FormulaC16H9N3O5S
Molecular Weight355.33 g/mol
Exact Mass355.03
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N3O5S/c17-7-9(16-18-10-3-1-2-4-13(10)25-16)14(21)8-5-11(19(23)24)15(22)12(20)6-8/h1-6,20-22H/b14-9-
InChIKeyONHSAXYHQRARSD-ZROIWOOFSA-N
XLogP3.57
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile (CID 137283527) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is ONHSAXYHQRARSD-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H9N3O5S/c17-7-9(16-18-10-3-1-2-4-13(10)25-16)14(21)8-5-11(19(23)24)15(22)12(20)6-8/h1-6,20-22H/b14-9-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 355.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 137283527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).