(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'}

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Related Compounds

4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 2259825
4-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 20900817
1-Methyl-3-{[3-(trifluoromethyl)anilino]methylidene}-1,2,3,4-tetrahydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4-trione
CID 2820475
3-[(2-Chlorophenylamino)methylene]-1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda(6)-thieno[3,2-c][1,2]thiazin-4-one
CID 2820477
(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 2820476
3-{[(4-chlorophenyl)sulfonyl](methyl)amino}-N-methylthiophene-2-carboxamide
CID 51364506
3-{[(4-chlorophenyl)sulfonyl](methyl)amino}-N-ethylthiophene-2-carboxamide
CID 51364507
(3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 2820924
(3Z)-1-benzyl-3-[(isopropylamino)methylene]-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide
CID 45106687
(Z)-1-benzyl-3-(((2-chlorobenzyl)amino)methylene)-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide
CID 46280663
1-Methyl-2,2-dioxo-3-[[3-(trifluoromethyl)anilino]methylidene]thieno[3,2-c]thiazin-4-one
CID 3468454
N-(2-((4-(3-chlorophenyl)piperazin-1-yl)sulfonyl)ethyl)thiophene-2-carboxamide
CID 16801502

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).