4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one

C27H23NO2S — CID 122383323

IUPAC4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
SMILESCCCCN1c2ccccc2Sc2cc(/C=C\c3cc(=O)oc4ccccc34)ccc21
InChIInChI=1S/C27H23NO2S/c1-2-3-16-28-22-9-5-7-11-25(22)31-26-17-19(13-15-23(26)28)12-14-20-18-27(29)30-24-10-6-4-8-21(20)24/h4-15,17-18H,2-3,16H2,1H3/b14-12-
InChIKeyPXXSOBDMCIQYCI-OWBHPGMISA-N
MW425.55 g/mol
LogP7.37
Rot. Bonds5

About 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one

4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one (PubChem CID 122383323) has the molecular formula C27H23NO2S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
PubChem CID122383323
Molecular FormulaC27H23NO2S
Molecular Weight425.55 g/mol
Exact Mass425.14
IUPAC Name4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
SMILESCCCCN1c2ccccc2Sc2cc(/C=C\c3cc(=O)oc4ccccc34)ccc21
InChIInChI=1S/C27H23NO2S/c1-2-3-16-28-22-9-5-7-11-25(22)31-26-17-19(13-15-23(26)28)12-14-20-18-27(29)30-24-10-6-4-8-21(20)24/h4-15,17-18H,2-3,16H2,1H3/b14-12-
InChIKeyPXXSOBDMCIQYCI-OWBHPGMISA-N
XLogP7.37
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-methyl-4-[(Z)-2-(10-propylphenothiazin-3-yl)ethenyl]chromen-2-one
CID 122383331
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
10-butylphenothiazine;propane
CID 177020956
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
CID 23624772
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3-bromo-10-butylphenothiazine
CID 118645925
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
CID 23624928
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
CID 102590042

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one?
The IUPAC name of 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one (CID 122383323) is 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one?
The canonical SMILES for 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one is CCCCN1c2ccccc2Sc2cc(/C=C\c3cc(=O)oc4ccccc34)ccc21.
What is the InChIKey of 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one?
The InChIKey is PXXSOBDMCIQYCI-OWBHPGMISA-N. The full InChI is InChI=1S/C27H23NO2S/c1-2-3-16-28-22-9-5-7-11-25(22)31-26-17-19(13-15-23(26)28)12-14-20-18-27(29)30-24-10-6-4-8-21(20)24/h4-15,17-18H,2-3,16H2,1H3/b14-12-.
What are the key properties of 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one?
4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one has a molecular weight of 425.55 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 122383323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).