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

C22H19ClN2O5S2 — CID 46280766

IUPAC(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C22H19ClN2O5S2/c1-29-16-7-8-17(19(11-16)30-2)24-12-20-21(26)22-18(9-10-31-22)25(32(20,27)28)13-14-3-5-15(23)6-4-14/h3-12,24H,13H2,1-2H3/b20-12-
InChIKeyAELIACHIAJKIGU-NDENLUEZSA-N
MW490.99 g/mol
LogP4.90
Rot. Bonds6

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

(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280766) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280766
Molecular FormulaC22H19ClN2O5S2
Molecular Weight490.99 g/mol
Exact Mass490.04
IUPAC Name(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C22H19ClN2O5S2/c1-29-16-7-8-17(19(11-16)30-2)24-12-20-21(26)22-18(9-10-31-22)25(32(20,27)28)13-14-3-5-15(23)6-4-14/h3-12,24H,13H2,1-2H3/b20-12-
InChIKeyAELIACHIAJKIGU-NDENLUEZSA-N
XLogP4.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280742
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276827
(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280934
(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280855
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 98653680
(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280692
(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280674
(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280894
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506525
(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064098

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280766) is (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(OC)c1.
What is the InChIKey of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is AELIACHIAJKIGU-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-29-16-7-8-17(19(11-16)30-2)24-12-20-21(26)22-18(9-10-31-22)25(32(20,27)28)13-14-3-5-15(23)6-4-14/h3-12,24H,13H2,1-2H3/b20-12-.
What are the key properties of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 490.99 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).