2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione

C25H14N2O2S2 — CID 137411173

IUPAC2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N3c4ccccc4Sc4cccnc43)s2)C(=O)c2ccccc21
InChIInChI=1S/C25H14N2O2S2/c28-23-16-6-1-2-7-17(16)24(29)18(23)14-15-11-12-22(30-15)27-19-8-3-4-9-20(19)31-21-10-5-13-26-25(21)27/h1-14H
InChIKeyZVMPSBJIJKRAEJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.54
Rot. Bonds2

About 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione

2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione (PubChem CID 137411173) has the molecular formula C25H14N2O2S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
PubChem CID137411173
Molecular FormulaC25H14N2O2S2
Molecular Weight438.53 g/mol
Exact Mass438.05
IUPAC Name2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N3c4ccccc4Sc4cccnc43)s2)C(=O)c2ccccc21
InChIInChI=1S/C25H14N2O2S2/c28-23-16-6-1-2-7-17(16)24(29)18(23)14-15-11-12-22(30-15)27-19-8-3-4-9-20(19)31-21-10-5-13-26-25(21)27/h1-14H
InChIKeyZVMPSBJIJKRAEJ-UHFFFAOYSA-N
XLogP6.54
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.54
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'}

Analyze 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione (CID 137411173) is 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N3c4ccccc4Sc4cccnc43)s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione?
The InChIKey is ZVMPSBJIJKRAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O2S2/c28-23-16-6-1-2-7-17(16)24(29)18(23)14-15-11-12-22(30-15)27-19-8-3-4-9-20(19)31-21-10-5-13-26-25(21)27/h1-14H.
What are the key properties of 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione?
2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione has a molecular weight of 438.53 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 137411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).