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

C14H11ClN2O3S2 — CID 3705393

IUPAC3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)C(=CNc2cccc(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
InChIKeyBVZQMRRTNYIMRH-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.32
Rot. Bonds2

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

3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 3705393) has the molecular formula C14H11ClN2O3S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID3705393
Molecular FormulaC14H11ClN2O3S2
Molecular Weight354.84 g/mol
Exact Mass353.99
IUPAC Name3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)C(=CNc2cccc(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
InChIKeyBVZQMRRTNYIMRH-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 3705393) is 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is CN1c2ccsc2C(=O)C(=CNc2cccc(Cl)c2)S1(=O)=O.
What is the InChIKey of 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is BVZQMRRTNYIMRH-UHFFFAOYSA-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.
What are the key properties of 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
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 3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 3705393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).