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

C15H14N2O3S — CID 844245

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C15H14N2O3S/c1-9-10(2)21-15(16-9)17-14(18)6-4-11-3-5-12-13(7-11)20-8-19-12/h3-7H,8H2,1-2H3,(H,16,17,18)/b6-4+
InChIKeyHCRIOJSQDODALI-GQCTYLIASA-N
MW302.36 g/mol
LogP3.14
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 844245) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID844245
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C15H14N2O3S/c1-9-10(2)21-15(16-9)17-14(18)6-4-11-3-5-12-13(7-11)20-8-19-12/h3-7H,8H2,1-2H3,(H,16,17,18)/b6-4+
InChIKeyHCRIOJSQDODALI-GQCTYLIASA-N
XLogP3.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.14
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-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide (CID 844245) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide is Cc1nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc1C.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is HCRIOJSQDODALI-GQCTYLIASA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-10(2)21-15(16-9)17-14(18)6-4-11-3-5-12-13(7-11)20-8-19-12/h3-7H,8H2,1-2H3,(H,16,17,18)/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 302.36 g/mol, XLogP of 3.14, 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-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 844245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).