(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one

C13H11N3O3S2 — CID 2820480

IUPAC(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C\Nc2ccccn2)S1(=O)=O
InChIInChI=1S/C13H11N3O3S2/c1-16-9-5-7-20-13(9)12(17)10(21(16,18)19)8-15-11-4-2-3-6-14-11/h2-8H,1H3,(H,14,15)/b10-8+
InChIKeyPCYCQYCROFJQEQ-CSKARUKUSA-N
MW321.38 g/mol
LogP2.06
Rot. Bonds2

About (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one

(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one (PubChem CID 2820480) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
PubChem CID2820480
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C\Nc2ccccn2)S1(=O)=O
InChIInChI=1S/C13H11N3O3S2/c1-16-9-5-7-20-13(9)12(17)10(21(16,18)19)8-15-11-4-2-3-6-14-11/h2-8H,1H3,(H,14,15)/b10-8+
InChIKeyPCYCQYCROFJQEQ-CSKARUKUSA-N
XLogP2.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one 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 (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
The IUPAC name of (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one (CID 2820480) is (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one is CN1c2ccsc2C(=O)/C(=C\Nc2ccccn2)S1(=O)=O.
What is the InChIKey of (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
The InChIKey is PCYCQYCROFJQEQ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-16-9-5-7-20-13(9)12(17)10(21(16,18)19)8-15-11-4-2-3-6-14-11/h2-8H,1H3,(H,14,15)/b10-8+.
What are the key properties of (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
(3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one has a molecular weight of 321.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-2,2-dioxo-3-[(pyridin-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 2820480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).