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

C20H16N2O3S — CID 2166356

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-13-19(15-5-3-2-4-6-15)22-20(26-13)21-18(23)10-8-14-7-9-16-17(11-14)25-12-24-16/h2-11H,12H2,1H3,(H,21,22,23)/b10-8+
InChIKeyRWAFFTBFBQFHHS-CSKARUKUSA-N
MW364.43 g/mol
LogP4.50
Rot. Bonds4

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2166356) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2166356
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-13-19(15-5-3-2-4-6-15)22-20(26-13)21-18(23)10-8-14-7-9-16-17(11-14)25-12-24-16/h2-11H,12H2,1H3,(H,21,22,23)/b10-8+
InChIKeyRWAFFTBFBQFHHS-CSKARUKUSA-N
XLogP4.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.50
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-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 2166356) is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is Cc1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is RWAFFTBFBQFHHS-CSKARUKUSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-13-19(15-5-3-2-4-6-15)22-20(26-13)21-18(23)10-8-14-7-9-16-17(11-14)25-12-24-16/h2-11H,12H2,1H3,(H,21,22,23)/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 364.43 g/mol, XLogP of 4.50, 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-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2166356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).