(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C14H12BrNO2S — CID 97033841

IUPAC(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCOc1ccccc1[C@H]1CC(=O)c2sc(Br)nc2C1
InChIInChI=1S/C14H12BrNO2S/c1-18-12-5-3-2-4-9(12)8-6-10-13(11(17)7-8)19-14(15)16-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1
InChIKeyYLULTARECPQFLA-MRVPVSSYSA-N
MW338.23 g/mol
LogP3.83
Rot. Bonds2

About (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 97033841) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID97033841
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCOc1ccccc1[C@H]1CC(=O)c2sc(Br)nc2C1
InChIInChI=1S/C14H12BrNO2S/c1-18-12-5-3-2-4-9(12)8-6-10-13(11(17)7-8)19-14(15)16-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1
InChIKeyYLULTARECPQFLA-MRVPVSSYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033826
2-methoxy-N-(7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)benzamide
CID 3200265
(7R)-7-(2-methoxyphenyl)-4-methyl-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 28629818
7-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 16584968
(7S)-2-(4-fluoroanilino)-7-(2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29156655
5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate
CID 134109694
2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 59128829
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798
(4R)-4-(2-methoxyphenyl)oxolan-2-one
CID 125041277
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393
(4R)-4-(2-methoxyphenyl)oxan-2-one
CID 102162609
methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 7094160

Frequently Asked Questions

What is the IUPAC name of (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 97033841) is (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is COc1ccccc1[C@H]1CC(=O)c2sc(Br)nc2C1.
What is the InChIKey of (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is YLULTARECPQFLA-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-18-12-5-3-2-4-9(12)8-6-10-13(11(17)7-8)19-14(15)16-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1.
What are the key properties of (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 338.23 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 97033841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).