2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one

C23H15BrClFN2O3S — CID 168908254

IUPAC2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
SMILESCOc1ccc(CN2C(=O)c3ccc4sc(Br)nc4c3C2(O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H15BrClFN2O3S/c1-31-14-5-2-12(3-6-14)11-28-21(29)15-7-9-18-20(27-22(24)32-18)19(15)23(28,30)16-10-13(26)4-8-17(16)25/h2-10,30H,11H2,1H3
InChIKeyBFZXXYHNRXUVPA-UHFFFAOYSA-N
MW533.81 g/mol
LogP5.71
Rot. Bonds4

About 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one

2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one (PubChem CID 168908254) has the molecular formula C23H15BrClFN2O3S and a molecular weight of 533.81 g/mol. Its IUPAC name is 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one.

Molecular Properties

Compound Name2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
PubChem CID168908254
Molecular FormulaC23H15BrClFN2O3S
Molecular Weight533.81 g/mol
Exact Mass531.97
IUPAC Name2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
SMILESCOc1ccc(CN2C(=O)c3ccc4sc(Br)nc4c3C2(O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H15BrClFN2O3S/c1-31-14-5-2-12(3-6-14)11-28-21(29)15-7-9-18-20(27-22(24)32-18)19(15)23(28,30)16-10-13(26)4-8-17(16)25/h2-10,30H,11H2,1H3
InChIKeyBFZXXYHNRXUVPA-UHFFFAOYSA-N
XLogP5.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one
CID 168908315
methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate
CID 166822249
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 170313231
(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 167507095
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
CID 167350481
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 171545159
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
CID 176899978

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one?
The IUPAC name of 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one (CID 168908254) is 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one.
What is the SMILES notation for 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one?
The canonical SMILES for 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one is COc1ccc(CN2C(=O)c3ccc4sc(Br)nc4c3C2(O)c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one?
The InChIKey is BFZXXYHNRXUVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClFN2O3S/c1-31-14-5-2-12(3-6-14)11-28-21(29)15-7-9-18-20(27-22(24)32-18)19(15)23(28,30)16-10-13(26)4-8-17(16)25/h2-10,30H,11H2,1H3.
What are the key properties of 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one?
2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one has a molecular weight of 533.81 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one is sourced from PubChem (CID 168908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).