(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

C16H9N3O3S — CID 5291804

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N3O3S/c17-9-11(16-18-12-3-1-2-4-15(12)23-16)7-10-5-6-14(20)13(8-10)19(21)22/h1-8,20H/b11-7+
InChIKeyLTPIGUOTELOGDK-YRNVUSSQSA-N
MW323.33 g/mol
LogP3.97
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 5291804) has the molecular formula C16H9N3O3S and a molecular weight of 323.33 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID5291804
Molecular FormulaC16H9N3O3S
Molecular Weight323.33 g/mol
Exact Mass323.04
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N3O3S/c17-9-11(16-18-12-3-1-2-4-15(12)23-16)7-10-5-6-14(20)13(8-10)19(21)22/h1-8,20H/b11-7+
InChIKeyLTPIGUOTELOGDK-YRNVUSSQSA-N
XLogP3.97
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_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

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998
5-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 405006
2-(2-Benzo[d]thiazolyl)-4-nitrophenol
CID 234665
6-Benzothiazolol, 2-(4-nitrophenyl)-
CID 10890999
4-(6-Hydroxy-1,3-benzothiazol-2-yl)benzonitrile
CID 83394335
(2E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)acrylonitrile
CID 5291987
(2E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135541764
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyprop-2-enenitrile
CID 137283527
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 137283534
(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
CID 137283541
(Z)-2-(4-(4-chlorophenyl)thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)acrylonitrile
CID 86261375

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 5291804) is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is LTPIGUOTELOGDK-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9N3O3S/c17-9-11(16-18-12-3-1-2-4-15(12)23-16)7-10-5-6-14(20)13(8-10)19(21)22/h1-8,20H/b11-7+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 323.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5291804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).