2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone

C21H12Br2ClNO2S2 — CID 163800294

IUPAC2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H12Br2ClNO2S2/c22-12-9-13(20(27)14(23)10-12)17(26)8-11-5-6-18(15(24)7-11)28-21-25-16-3-1-2-4-19(16)29-21/h1-7,9-10,27H,8H2
InChIKeyNEIWDJJHPRCTRB-UHFFFAOYSA-N
MW569.73 g/mol
LogP7.76
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone

2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone (PubChem CID 163800294) has the molecular formula C21H12Br2ClNO2S2 and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone
PubChem CID163800294
Molecular FormulaC21H12Br2ClNO2S2
Molecular Weight569.73 g/mol
Exact Mass566.84
IUPAC Name2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H12Br2ClNO2S2/c22-12-9-13(20(27)14(23)10-12)17(26)8-11-5-6-18(15(24)7-11)28-21-25-16-3-1-2-4-19(16)29-21/h1-7,9-10,27H,8H2
InChIKeyNEIWDJJHPRCTRB-UHFFFAOYSA-N
XLogP7.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
CID 163364546
methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
CID 155908019
1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 65022506
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol
CID 82973200
1-(1,3-benzothiazol-2-yl)-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 107692404
5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone (CID 163800294) is 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone is O=C(Cc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone?
The InChIKey is NEIWDJJHPRCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2ClNO2S2/c22-12-9-13(20(27)14(23)10-12)17(26)8-11-5-6-18(15(24)7-11)28-21-25-16-3-1-2-4-19(16)29-21/h1-7,9-10,27H,8H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone?
2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone has a molecular weight of 569.73 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-1-(3,5-dibromo-2-hydroxyphenyl)ethanone is sourced from PubChem (CID 163800294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).