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685106-92-7 | 2,2-dimethyl-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methylidene}-1,3-dioxane-4,6-dione
CAS No: 685106-92-7 Catalog No: AG00IY9O MDL No:MFCD03617365
Product Description
Catalog Number:
AG00IY9O
Chemical Name:
2,2-dimethyl-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methylidene}-1,3-dioxane-4,6-dione
CAS Number:
685106-92-7
Molecular Formula:
C14H12N2O4S
Molecular Weight:
304.3211
MDL Number:
MFCD03617365
IUPAC Name:
2,2-dimethyl-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione
InChI:
InChI=1S/C14H12N2O4S/c1-14(2)19-11(17)10(12(18)20-14)8-9-4-3-6-16(9)13-15-5-7-21-13/h3-8H,1-2H3
InChI Key:
DFGZSMHIFKITMW-UHFFFAOYSA-N
SMILES:
O=C1OC(C)(C)OC(=O)C1=Cc1cccn1c1nccs1
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.052g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
304.32g/mol
Monoisotopic Mass:
304.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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