(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one

C14H11ClN2O3S2 — CID 2820478

IUPAC(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C/Nc2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C14H11ClN2O3S2/c1-17-11-5-6-21-14(11)13(18)12(22(17,19)20)8-16-10-4-2-3-9(15)7-10/h2-8,16H,1H3/b12-8-
InChIKeyBVZQMRRTNYIMRH-WQLSENKSSA-N
MW354.84 g/mol
LogP3.32
Rot. Bonds2

About (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 2820478) has the molecular formula C14H11ClN2O3S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID2820478
Molecular FormulaC14H11ClN2O3S2
Molecular Weight354.84 g/mol
Exact Mass353.99
IUPAC Name(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C/Nc2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C14H11ClN2O3S2/c1-17-11-5-6-21-14(11)13(18)12(22(17,19)20)8-16-10-4-2-3-9(15)7-10/h2-8,16H,1H3/b12-8-
InChIKeyBVZQMRRTNYIMRH-WQLSENKSSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[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 (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 2820478) is (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is CN1c2ccsc2C(=O)/C(=C/Nc2cccc(Cl)c2)S1(=O)=O.
What is the InChIKey of (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is BVZQMRRTNYIMRH-WQLSENKSSA-N. The full InChI is InChI=1S/C14H11ClN2O3S2/c1-17-11-5-6-21-14(11)13(18)12(22(17,19)20)8-16-10-4-2-3-9(15)7-10/h2-8,16H,1H3/b12-8-.
What are the key properties of (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 354.84 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 2820478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).