2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane

C45H36ClNO5S2 — CID 163902918

IUPAC2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane
SMILESO=C(CCl)N1c2ccccc2Sc2ccc(C3(c4ccccc4)OCCO3)cc21.c1ccc(C2(c3ccc4c(c3)Cc3ccccc3S4)OCCO2)cc1
InChIInChI=1S/C23H18ClNO3S.C22H18O2S/c24-15-22(26)25-18-8-4-5-9-20(18)29-21-11-10-17(14-19(21)25)23(27-12-13-28-23)16-6-2-1-3-7-16;1-2-7-18(8-3-1)22(23-12-13-24-22)19-10-11-21-17(15-19)14-16-6-4-5-9-20(16)25-21/h1-11,14H,12-13,15H2;1-11,15H,12-14H2
InChIKeyQLKZDFROVULUNJ-UHFFFAOYSA-N
MW770.37 g/mol
LogP10.29
Rot. Bonds5

About 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane

2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane (PubChem CID 163902918) has the molecular formula C45H36ClNO5S2 and a molecular weight of 770.37 g/mol. Its IUPAC name is 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane
PubChem CID163902918
Molecular FormulaC45H36ClNO5S2
Molecular Weight770.37 g/mol
Exact Mass769.17
IUPAC Name2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane
SMILESO=C(CCl)N1c2ccccc2Sc2ccc(C3(c4ccccc4)OCCO3)cc21.c1ccc(C2(c3ccc4c(c3)Cc3ccccc3S4)OCCO2)cc1
InChIInChI=1S/C23H18ClNO3S.C22H18O2S/c24-15-22(26)25-18-8-4-5-9-20(18)29-21-11-10-17(14-19(21)25)23(27-12-13-28-23)16-6-2-1-3-7-16;1-2-7-18(8-3-1)22(23-12-13-24-22)19-10-11-21-17(15-19)14-16-6-4-5-9-20(16)25-21/h1-11,14H,12-13,15H2;1-11,15H,12-14H2
InChIKeyQLKZDFROVULUNJ-UHFFFAOYSA-N
XLogP10.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.37
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane?
The IUPAC name of 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane (CID 163902918) is 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane.
What is the SMILES notation for 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane?
The canonical SMILES for 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane is O=C(CCl)N1c2ccccc2Sc2ccc(C3(c4ccccc4)OCCO3)cc21.c1ccc(C2(c3ccc4c(c3)Cc3ccccc3S4)OCCO2)cc1.
What is the InChIKey of 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane?
The InChIKey is QLKZDFROVULUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3S.C22H18O2S/c24-15-22(26)25-18-8-4-5-9-20(18)29-21-11-10-17(14-19(21)25)23(27-12-13-28-23)16-6-2-1-3-7-16;1-2-7-18(8-3-1)22(23-12-13-24-22)19-10-11-21-17(15-19)14-16-6-4-5-9-20(16)25-21/h1-11,14H,12-13,15H2;1-11,15H,12-14H2.
What are the key properties of 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane?
2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane has a molecular weight of 770.37 g/mol, XLogP of 10.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(2-phenyl-1,3-dioxolan-2-yl)phenothiazin-10-yl]ethanone;2-phenyl-2-(9H-thioxanthen-2-yl)-1,3-dioxolane is sourced from PubChem (CID 163902918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).