[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone

C23H12Cl2N2O4S — CID 91689696

IUPAC[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H12Cl2N2O4S/c24-13-5-7-15(17(11-13)27(29)30)19-8-9-20(31-19)23(28)26-16-3-1-2-4-21(16)32-22-10-6-14(25)12-18(22)26/h1-12H
InChIKeyALUUKUKMAXANNJ-UHFFFAOYSA-N
MW483.33 g/mol
LogP7.60
Rot. Bonds3

About [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone

[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone (PubChem CID 91689696) has the molecular formula C23H12Cl2N2O4S and a molecular weight of 483.33 g/mol. Its IUPAC name is [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone.

Molecular Properties

Compound Name[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
PubChem CID91689696
Molecular FormulaC23H12Cl2N2O4S
Molecular Weight483.33 g/mol
Exact Mass481.99
IUPAC Name[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H12Cl2N2O4S/c24-13-5-7-15(17(11-13)27(29)30)19-8-9-20(31-19)23(28)26-16-3-1-2-4-21(16)32-22-10-6-14(25)12-18(22)26/h1-12H
InChIKeyALUUKUKMAXANNJ-UHFFFAOYSA-N
XLogP7.60
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
The IUPAC name of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone (CID 91689696) is [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone.
What is the SMILES notation for [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
The canonical SMILES for [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone is O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
The InChIKey is ALUUKUKMAXANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2N2O4S/c24-13-5-7-15(17(11-13)27(29)30)19-8-9-20(31-19)23(28)26-16-3-1-2-4-21(16)32-22-10-6-14(25)12-18(22)26/h1-12H.
What are the key properties of [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone?
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone has a molecular weight of 483.33 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone is sourced from PubChem (CID 91689696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).