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136427-69-5 | Pyrrolo[2,1-b]benzothiazole-1-carboxylic acid, 3-formyl-, methyl ester
CAS No: 136427-69-5 Catalog No: AG0011UO MDL No:MFCD02638056
Product Description
Catalog Number:
AG0011UO
Chemical Name:
Pyrrolo[2,1-b]benzothiazole-1-carboxylic acid, 3-formyl-, methyl ester
CAS Number:
136427-69-5
Molecular Formula:
C13H9NO3S
Molecular Weight:
259.2805
MDL Number:
MFCD02638056
IUPAC Name:
methyl 3-formylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate
InChI:
InChI=1S/C13H9NO3S/c1-17-13(16)10-6-8(7-15)12-14(10)9-4-2-3-5-11(9)18-12/h2-7H,1H3
InChI Key:
QFKKKSBJQJKZIG-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(c2n1c1ccccc1s2)C=O
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.03g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.279g/mol
Monoisotopic Mass:
259.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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