(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione

C32H17NO2S3 — CID 166682805

IUPAC(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
SMILESO=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(=O)c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C32H17NO2S3/c34-31-21-16-20-19-7-1-4-10-26(19)37-29(20)17-22(21)32(35)23(31)15-18-13-14-30(36-18)33-24-8-2-5-11-27(24)38-28-12-6-3-9-25(28)33/h1-17H/b23-15+
InChIKeyWZLNVCQHPKPIAQ-HZHRSRAPSA-N
MW543.69 g/mol
LogP9.51
Rot. Bonds2

About (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione

(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione (PubChem CID 166682805) has the molecular formula C32H17NO2S3 and a molecular weight of 543.69 g/mol. Its IUPAC name is (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione.

Molecular Properties

Compound Name(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
PubChem CID166682805
Molecular FormulaC32H17NO2S3
Molecular Weight543.69 g/mol
Exact Mass543.04
IUPAC Name(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
SMILESO=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(=O)c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C32H17NO2S3/c34-31-21-16-20-19-7-1-4-10-26(19)37-29(20)17-22(21)32(35)23(31)15-18-13-14-30(36-18)33-24-8-2-5-11-27(24)38-28-12-6-3-9-25(28)33/h1-17H/b23-15+
InChIKeyWZLNVCQHPKPIAQ-HZHRSRAPSA-N
XLogP9.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
CID 137411173
(2E)-1-hydroxy-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]-1H-cyclopenta[b]naphthalen-3-one
CID 138700702
(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
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione
CID 140822012
2-[(2,2-dimethyl-13-phenyl-23-thia-13-azahexacyclo[12.11.0.03,12.04,9.016,24.017,22]pentacosa-1(14),3(12),4(9),5,7,10,15,17,19,21,24-undecaen-7-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 118651420
11-fluoren-9-ylidenefluoreno[3,2-b][1]benzothiole
CID 134951184
(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
bis(dibenzothiophene);ethane
CID 143921746
10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
CID 146511399
10-[2-(2-phenothiazin-10-ylphenyl)sulfonylphenyl]phenothiazine
CID 130438684
10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine
CID 140900350

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
The IUPAC name of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione (CID 166682805) is (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione.
What is the SMILES notation for (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
The canonical SMILES for (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione is O=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(=O)c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
The InChIKey is WZLNVCQHPKPIAQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C32H17NO2S3/c34-31-21-16-20-19-7-1-4-10-26(19)37-29(20)17-22(21)32(35)23(31)15-18-13-14-30(36-18)33-24-8-2-5-11-27(24)38-28-12-6-3-9-25(28)33/h1-17H/b23-15+.
What are the key properties of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione has a molecular weight of 543.69 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione is sourced from PubChem (CID 166682805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).