(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C19H14N2O3S — CID 1311579

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)/b9-7+
InChIKeyCIOABIWMQSVPTA-VQHVLOKHSA-N
MW350.40 g/mol
LogP4.19
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 1311579) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID1311579
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)/b9-7+
InChIKeyCIOABIWMQSVPTA-VQHVLOKHSA-N
XLogP4.19
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 1311579) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is CIOABIWMQSVPTA-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 350.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1311579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).