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866040-83-7 | (2Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]prop-2-en-1-one
CAS No: 866040-83-7 Catalog No: AG00IUHL MDL No:MFCD03787454
Product Description
Catalog Number:
AG00IUHL
Chemical Name:
(2Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]prop-2-en-1-one
CAS Number:
866040-83-7
Molecular Formula:
C17H12N2O3S
Molecular Weight:
324.3538
MDL Number:
MFCD03787454
IUPAC Name:
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-en-1-one
InChI:
InChI=1S/C17H12N2O3S/c20-14(12-3-6-15-16(10-12)22-11-21-15)5-4-13-2-1-8-19(13)17-18-7-9-23-17/h1-10H,11H2
InChI Key:
APHWCXBXXFDYHW-UHFFFAOYSA-N
SMILES:
O=C(c1ccc2c(c1)OCO2)/C=C\c1cccn1c1nccs1
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.057g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.354g/mol
Monoisotopic Mass:
324.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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