(E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C18H14N2O3S — CID 741152

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C18H14N2O3S/c1-11-2-5-13-16(8-11)24-18(19-13)20-17(21)7-4-12-3-6-14-15(9-12)23-10-22-14/h2-9H,10H2,1H3,(H,19,20,21)/b7-4+
InChIKeyPHKCFJJKKFIYQZ-QPJJXVBHSA-N
MW338.39 g/mol
LogP3.99
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 741152) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID741152
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C18H14N2O3S/c1-11-2-5-13-16(8-11)24-18(19-13)20-17(21)7-4-12-3-6-14-15(9-12)23-10-22-14/h2-9H,10H2,1H3,(H,19,20,21)/b7-4+
InChIKeyPHKCFJJKKFIYQZ-QPJJXVBHSA-N
XLogP3.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.99
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-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 741152) is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is PHKCFJJKKFIYQZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-2-5-13-16(8-11)24-18(19-13)20-17(21)7-4-12-3-6-14-15(9-12)23-10-22-14/h2-9H,10H2,1H3,(H,19,20,21)/b7-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 338.39 g/mol, XLogP of 3.99, 3 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-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 741152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).