[5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone

C23H12BrCl2NO2S — CID 91689681

IUPAC[5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
SMILESO=C(c1ccc(-c2ccc(Br)cc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H12BrCl2NO2S/c24-13-5-7-15(16(26)11-13)19-8-9-20(29-19)23(28)27-17-3-1-2-4-21(17)30-22-10-6-14(25)12-18(22)27/h1-12H
InChIKeyNLBRWZGONRBZNY-UHFFFAOYSA-N
MW517.23 g/mol
LogP8.46
Rot. Bonds2

About [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone

[5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone (PubChem CID 91689681) has the molecular formula C23H12BrCl2NO2S and a molecular weight of 517.23 g/mol. Its IUPAC name is [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone.

Molecular Properties

Compound Name[5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
PubChem CID91689681
Molecular FormulaC23H12BrCl2NO2S
Molecular Weight517.23 g/mol
Exact Mass514.91
IUPAC Name[5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
SMILESO=C(c1ccc(-c2ccc(Br)cc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H12BrCl2NO2S/c24-13-5-7-15(16(26)11-13)19-8-9-20(29-19)23(28)27-17-3-1-2-4-21(17)30-22-10-6-14(25)12-18(22)27/h1-12H
InChIKeyNLBRWZGONRBZNY-UHFFFAOYSA-N
XLogP8.46
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.23
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
The IUPAC name of [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone (CID 91689681) is [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone.
What is the SMILES notation for [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
The canonical SMILES for [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone is O=C(c1ccc(-c2ccc(Br)cc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
The InChIKey is NLBRWZGONRBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrCl2NO2S/c24-13-5-7-15(16(26)11-13)19-8-9-20(29-19)23(28)27-17-3-1-2-4-21(17)30-22-10-6-14(25)12-18(22)27/h1-12H.
What are the key properties of [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
[5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone has a molecular weight of 517.23 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromo-2-chlorophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone is sourced from PubChem (CID 91689681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).