(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile

C17H10N2O4S — CID 59226919

IUPAC(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2oc(=S)[nH]c2c1)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H10N2O4S/c18-8-11(16(22)10-2-3-13(20)14(21)7-10)5-9-1-4-15-12(6-9)19-17(24)23-15/h1-7,20-21H,(H,19,24)/b11-5+
InChIKeyMOAJIZORDFEXNO-VZUCSPMQSA-N
MW338.34 g/mol
LogP3.69
Rot. Bonds3

About (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile

(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile (PubChem CID 59226919) has the molecular formula C17H10N2O4S and a molecular weight of 338.34 g/mol. Its IUPAC name is (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
PubChem CID59226919
Molecular FormulaC17H10N2O4S
Molecular Weight338.34 g/mol
Exact Mass338.04
IUPAC Name(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2oc(=S)[nH]c2c1)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H10N2O4S/c18-8-11(16(22)10-2-3-13(20)14(21)7-10)5-9-1-4-15-12(6-9)19-17(24)23-15/h1-7,20-21H,(H,19,24)/b11-5+
InChIKeyMOAJIZORDFEXNO-VZUCSPMQSA-N
XLogP3.69
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile (CID 59226919) is (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile is N#C/C(=C\c1ccc2oc(=S)[nH]c2c1)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
The InChIKey is MOAJIZORDFEXNO-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H10N2O4S/c18-8-11(16(22)10-2-3-13(20)14(21)7-10)5-9-1-4-15-12(6-9)19-17(24)23-15/h1-7,20-21H,(H,19,24)/b11-5+.
What are the key properties of (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile has a molecular weight of 338.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 59226919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).