(3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

C21H17ClN2O3S2 — CID 46280663

IUPAC(3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NCc2ccccc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C21H17ClN2O3S2/c22-17-9-5-4-8-16(17)12-23-13-19-20(25)21-18(10-11-28-21)24(29(19,26)27)14-15-6-2-1-3-7-15/h1-11,13,23H,12,14H2/b19-13-
InChIKeyALZPTVCBCQWFTK-UYRXBGFRSA-N
MW444.97 g/mol
LogP4.57
Rot. Bonds5

About (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280663) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280663
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC Name(3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NCc2ccccc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C21H17ClN2O3S2/c22-17-9-5-4-8-16(17)12-23-13-19-20(25)21-18(10-11-28-21)24(29(19,26)27)14-15-6-2-1-3-7-15/h1-11,13,23H,12,14H2/b19-13-
InChIKeyALZPTVCBCQWFTK-UYRXBGFRSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.57
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

3-Benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxo-thieno[3,2-c][1,2,6]thiadiazin-4-one
CID 15958453
3-Benzyl-1-[(3-chlorophenyl)methyl]-2,2-dioxo-thieno[3,2-c][1,2,6]thiadiazin-4-one
CID 44452537
3-Benzyl-1-[(2-chlorophenyl)methyl]-2,2-dioxo-thieno[3,2-c][1,2,6]thiadiazin-4-one
CID 44452585
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
(3Z)-3-[(3-chloroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 2820478
N-[(2-chlorophenyl)methyl]-3-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}thiophene-2-carboxamide
CID 27374254
3-Benzyl-1-[(2,4-dichlorophenyl)methyl]-2,2-dioxo-thieno[3,2-c][1,2,6]thiadiazin-4-one
CID 44452494
(Z)-3-((cyclopropylamino)methylene)-1-(3-fluorobenzyl)-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide
CID 45106644
(Z)-4-(((1-(3-fluorobenzyl)-2,2-dioxido-4-oxo-1H-thieno[3,2-c][1,2]thiazin-3(4H)-ylidene)methyl)amino)benzenesulfonamide
CID 46280942
1-benzyl-1H,3H,4H-2lambda6-thieno[3,2-c][1,2]thiazine-2,2,4-trione
CID 22424242
N-benzyl-3-{[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl}thiophene-2-carboxamide
CID 27373545
(3Z)-1-benzyl-3-[(isopropylamino)methylene]-1H-thieno[3,2-c][1,2]thiazin-4(3H)-one 2,2-dioxide
CID 45106687

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280663) is (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/NCc2ccccc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccsc21.
What is the InChIKey of (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is ALZPTVCBCQWFTK-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c22-17-9-5-4-8-16(17)12-23-13-19-20(25)21-18(10-11-28-21)24(29(19,26)27)14-15-6-2-1-3-7-15/h1-11,13,23H,12,14H2/b19-13-.
What are the key properties of (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 444.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[[(2-chlorophenyl)methylamino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).