(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile

C17H11N3O4S — CID 5291987

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11N3O4S/c1-24-14-8-10(7-13(16(14)21)20(22)23)6-11(9-18)17-19-12-4-2-3-5-15(12)25-17/h2-8,21H,1H3/b11-6+
InChIKeyKXSZSABXZNPBQV-IZZDOVSWSA-N
MW353.36 g/mol
LogP3.98
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 5291987) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID5291987
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11N3O4S/c1-24-14-8-10(7-13(16(14)21)20(22)23)6-11(9-18)17-19-12-4-2-3-5-15(12)25-17/h2-8,21H,1H3/b11-6+
InChIKeyKXSZSABXZNPBQV-IZZDOVSWSA-N
XLogP3.98
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (CID 5291987) is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is KXSZSABXZNPBQV-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H11N3O4S/c1-24-14-8-10(7-13(16(14)21)20(22)23)6-11(9-18)17-19-12-4-2-3-5-15(12)25-17/h2-8,21H,1H3/b11-6+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 353.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5291987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).