3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one

C25H23N3OS2 — CID 2485026

IUPAC3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)N1CCCS/C1=N\c1ccccc1
InChIInChI=1S/C25H23N3OS2/c29-24(28-16-8-18-30-25(28)26-19-9-2-1-3-10-19)15-17-27-20-11-4-6-13-22(20)31-23-14-7-5-12-21(23)27/h1-7,9-14H,8,15-18H2/b26-25-
InChIKeyOTXHVXJOVKUIHT-QPLCGJKRSA-N
MW445.61 g/mol
LogP6.33
Rot. Bonds4

About 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one

3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one (PubChem CID 2485026) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one
PubChem CID2485026
Molecular FormulaC25H23N3OS2
Molecular Weight445.61 g/mol
Exact Mass445.13
IUPAC Name3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)N1CCCS/C1=N\c1ccccc1
InChIInChI=1S/C25H23N3OS2/c29-24(28-16-8-18-30-25(28)26-19-9-2-1-3-10-19)15-17-27-20-11-4-6-13-22(20)31-23-14-7-5-12-21(23)27/h1-7,9-14H,8,15-18H2/b26-25-
InChIKeyOTXHVXJOVKUIHT-QPLCGJKRSA-N
XLogP6.33
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one?
The IUPAC name of 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one (CID 2485026) is 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one.
What is the SMILES notation for 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one?
The canonical SMILES for 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one is O=C(CCN1c2ccccc2Sc2ccccc21)N1CCCS/C1=N\c1ccccc1.
What is the InChIKey of 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one?
The InChIKey is OTXHVXJOVKUIHT-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3OS2/c29-24(28-16-8-18-30-25(28)26-19-9-2-1-3-10-19)15-17-27-20-11-4-6-13-22(20)31-23-14-7-5-12-21(23)27/h1-7,9-14H,8,15-18H2/b26-25-.
What are the key properties of 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one?
3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one has a molecular weight of 445.61 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenothiazin-10-yl-1-(2-phenylimino-1,3-thiazinan-3-yl)propan-1-one is sourced from PubChem (CID 2485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).