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870692-52-7 | (2E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
CAS No: 870692-52-7 Catalog No: AG019ONX MDL No:MFCD07346280
Product Description
Catalog Number:
AG019ONX
Chemical Name:
(2E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
CAS Number:
870692-52-7
Molecular Formula:
C12H12N2O2S
Molecular Weight:
248.3009
MDL Number:
MFCD07346280
IUPAC Name:
3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoic acid
InChI:
InChI=1S/C12H12N2O2S/c1-8-7-10(3-4-11(15)16)9(2)14(8)12-13-5-6-17-12/h3-7H,1-2H3,(H,15,16)
InChI Key:
XNZHWOUNXNIMSO-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/c1cc(n(c1C)c1nccs1)C
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.3g/mol
Monoisotopic Mass:
248.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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