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

C18H13N3O4S — CID 135534111

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H13N3O4S/c1-2-25-15-9-11(8-14(17(15)22)21(23)24)7-12(10-19)18-20-13-5-3-4-6-16(13)26-18/h3-9,22H,2H2,1H3/b12-7+
InChIKeyZIEWBZFSDBCAAK-KPKJPENVSA-N
MW367.39 g/mol
LogP4.37
Rot. Bonds5

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

(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 135534111) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID135534111
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H13N3O4S/c1-2-25-15-9-11(8-14(17(15)22)21(23)24)7-12(10-19)18-20-13-5-3-4-6-16(13)26-18/h3-9,22H,2H2,1H3/b12-7+
InChIKeyZIEWBZFSDBCAAK-KPKJPENVSA-N
XLogP4.37
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.37
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-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile (CID 135534111) is (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is ZIEWBZFSDBCAAK-KPKJPENVSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-2-25-15-9-11(8-14(17(15)22)21(23)24)7-12(10-19)18-20-13-5-3-4-6-16(13)26-18/h3-9,22H,2H2,1H3/b12-7+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 367.39 g/mol, XLogP of 4.37, 5 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-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 135534111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).