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477860-32-5 | 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxo-1H-2lambda6,1-benzothiazine-3-carbothioamide
CAS No: 477860-32-5 Catalog No: AG00IO45 MDL No:MFCD02082115
Product Description
Catalog Number:
AG00IO45
Chemical Name:
4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxo-1H-2lambda6,1-benzothiazine-3-carbothioamide
CAS Number:
477860-32-5
Molecular Formula:
C17H16N2O3S2
Molecular Weight:
360.4505
MDL Number:
MFCD02082115
IUPAC Name:
4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carbothioamide
InChI:
InChI=1S/C17H16N2O3S2/c1-11-7-9-12(10-8-11)18-17(23)16-15(20)13-5-3-4-6-14(13)19(2)24(16,21)22/h3-10,20H,1-2H3,(H,18,23)
InChI Key:
HEULRMMFXLYWJT-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)NC(=S)C1=C(O)c2ccccc2N(S1(=O)=O)C
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.06g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
360.446g/mol
Monoisotopic Mass:
360.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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