(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one

C30H19NO2S2 — CID 138700702

IUPAC(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one
SMILESO=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(O)c2cc3ccccc3cc21
InChIInChI=1S/C30H19NO2S2/c32-29-21-15-18-7-1-2-8-19(18)16-22(21)30(33)23(29)17-20-13-14-28(34-20)31-24-9-3-5-11-26(24)35-27-12-6-4-10-25(27)31/h1-17,29,32H/b23-17+
InChIKeyAXQGOEPMJGYKCG-HAVVHWLPSA-N
MW489.62 g/mol
LogP8.15
Rot. Bonds2

About (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one

(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one (PubChem CID 138700702) has the molecular formula C30H19NO2S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one.

Molecular Properties

Compound Name(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one
PubChem CID138700702
Molecular FormulaC30H19NO2S2
Molecular Weight489.62 g/mol
Exact Mass489.09
IUPAC Name(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one
SMILESO=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(O)c2cc3ccccc3cc21
InChIInChI=1S/C30H19NO2S2/c32-29-21-15-18-7-1-2-8-19(18)16-22(21)30(33)23(29)17-20-13-14-28(34-20)31-24-9-3-5-11-26(24)35-27-12-6-4-10-25(27)31/h1-17,29,32H/b23-17+
InChIKeyAXQGOEPMJGYKCG-HAVVHWLPSA-N
XLogP8.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-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

(6E)-5-hydroxy-6-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
CID 146221324
(2E,3S)-3-hydroxy-2-[[5-[2-methyl-3-[(Z)-prop-1-enyl]-1,4-benzothiazin-4-yl]thiophen-2-yl]methylidene]-3H-inden-1-one
CID 155393089
2-[[2-chloro-3-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]cyclopent-2-en-1-ylidene]methyl]cyclopenta[b]naphthalene-1,3-dione
CID 90688385
(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
CID 166682805
2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
CID 137411173
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione
CID 140822012
CID 167054096
CID 167054096
(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile
CID 137490608
tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167060014
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529
(4-phenanthren-9-ylphenyl)-(4-phenothiazin-10-ylphenyl)methanone
CID 141434054

Frequently Asked Questions

What is the IUPAC name of (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one?
The IUPAC name of (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one (CID 138700702) is (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one.
What is the SMILES notation for (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one?
The canonical SMILES for (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one is O=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(O)c2cc3ccccc3cc21.
What is the InChIKey of (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one?
The InChIKey is AXQGOEPMJGYKCG-HAVVHWLPSA-N. The full InChI is InChI=1S/C30H19NO2S2/c32-29-21-15-18-7-1-2-8-19(18)16-22(21)30(33)23(29)17-20-13-14-28(34-20)31-24-9-3-5-11-26(24)35-27-12-6-4-10-25(27)31/h1-17,29,32H/b23-17+.
What are the key properties of (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one?
(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one has a molecular weight of 489.62 g/mol, XLogP of 8.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 138700702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).