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

C16H9N3O4S — CID 137283541

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N3O4S/c17-8-10(16-18-11-3-1-2-4-14(11)24-16)5-9-6-12(19(22)23)15(21)13(20)7-9/h1-7,20-21H/b10-5+
InChIKeyLNICGPIFGSWGNV-BJMVGYQFSA-N
MW339.33 g/mol
LogP3.68
Rot. Bonds3

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

(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 137283541) has the molecular formula C16H9N3O4S and a molecular weight of 339.33 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID137283541
Molecular FormulaC16H9N3O4S
Molecular Weight339.33 g/mol
Exact Mass339.03
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9N3O4S/c17-8-10(16-18-11-3-1-2-4-14(11)24-16)5-9-6-12(19(22)23)15(21)13(20)7-9/h1-7,20-21H/b10-5+
InChIKeyLNICGPIFGSWGNV-BJMVGYQFSA-N
XLogP3.68
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile (CID 137283541) is (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is LNICGPIFGSWGNV-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H9N3O4S/c17-8-10(16-18-11-3-1-2-4-14(11)24-16)5-9-6-12(19(22)23)15(21)13(20)7-9/h1-7,20-21H/b10-5+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 339.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 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-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 137283541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).