3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one

C21H14ClNOS — CID 4292265

IUPAC3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14ClNOS/c22-16-8-2-1-7-15(16)13-14-21(24)23-17-9-3-5-11-19(17)25-20-12-6-4-10-18(20)23/h1-14H
InChIKeyOOPLWTQAIXYREX-UHFFFAOYSA-N
MW363.87 g/mol
LogP6.18
Rot. Bonds2

About 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one

3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one (PubChem CID 4292265) has the molecular formula C21H14ClNOS and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one
PubChem CID4292265
Molecular FormulaC21H14ClNOS
Molecular Weight363.87 g/mol
Exact Mass363.05
IUPAC Name3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14ClNOS/c22-16-8-2-1-7-15(16)13-14-21(24)23-17-9-3-5-11-19(17)25-20-12-6-4-10-18(20)23/h1-14H
InChIKeyOOPLWTQAIXYREX-UHFFFAOYSA-N
XLogP6.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
N-(2-chlorophenyl)phenothiazine-10-carboxamide
CID 19916612
(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)
CID 6433758
(2,5-dioxopyrrolidin-1-yl) 3-(2-chlorophenyl)prop-2-enoate
CID 4777919
(Z)-4-(2-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
CID 23274147
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
(E)-3-(2-chlorophenyl)-1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 12072432

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one (CID 4292265) is 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one is O=C(C=Cc1ccccc1Cl)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one?
The InChIKey is OOPLWTQAIXYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNOS/c22-16-8-2-1-7-15(16)13-14-21(24)23-17-9-3-5-11-19(17)25-20-12-6-4-10-18(20)23/h1-14H.
What are the key properties of 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one?
3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one has a molecular weight of 363.87 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one is sourced from PubChem (CID 4292265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).