(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C14H11NO3S — CID 75364917

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncsc1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO3S/c1-9-14(19-7-15-9)5-3-11(16)10-2-4-12-13(6-10)18-8-17-12/h2-7H,8H2,1H3/b5-3+
InChIKeyOMFPCLRLGKQYFJ-HWKANZROSA-N
MW273.31 g/mol
LogP3.08
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 75364917) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID75364917
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncsc1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO3S/c1-9-14(19-7-15-9)5-3-11(16)10-2-4-12-13(6-10)18-8-17-12/h2-7H,8H2,1H3/b5-3+
InChIKeyOMFPCLRLGKQYFJ-HWKANZROSA-N
XLogP3.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75407857
5-[(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
CID 75535544
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
CID 91943012
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 8858555
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110743024

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 75364917) is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ncsc1/C=C/C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is OMFPCLRLGKQYFJ-HWKANZROSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-9-14(19-7-15-9)5-3-11(16)10-2-4-12-13(6-10)18-8-17-12/h2-7H,8H2,1H3/b5-3+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 273.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 75364917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).