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

C20H21FN2O3S2 — CID 46280894

IUPAC(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC2CCCCC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21
InChIInChI=1S/C20H21FN2O3S2/c21-15-6-4-5-14(11-15)13-23-17-9-10-27-20(17)19(24)18(28(23,25)26)12-22-16-7-2-1-3-8-16/h4-6,9-12,16,22H,1-3,7-8,13H2/b18-12-
InChIKeyQLSQBUVZMMWWDN-PDGQHHTCSA-N
MW420.53 g/mol
LogP4.18
Rot. Bonds4

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

(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280894) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280894
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC2CCCCC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21
InChIInChI=1S/C20H21FN2O3S2/c21-15-6-4-5-14(11-15)13-23-17-9-10-27-20(17)19(24)18(28(23,25)26)12-22-16-7-2-1-3-8-16/h4-6,9-12,16,22H,1-3,7-8,13H2/b18-12-
InChIKeyQLSQBUVZMMWWDN-PDGQHHTCSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.18
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

(3Z)-3-[(3-chloro-2-methylanilino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280896
methyl 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzoate
CID 46280917
(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280934
(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280640
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280759
(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
CID 46280691
(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280819
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280742
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280766
3-[(3-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 115646822
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cycloheptanecarboxamide
CID 45189442

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280894) is (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/NC2CCCCC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21.
What is the InChIKey of (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is QLSQBUVZMMWWDN-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c21-15-6-4-5-14(11-15)13-23-17-9-10-27-20(17)19(24)18(28(23,25)26)12-22-16-7-2-1-3-8-16/h4-6,9-12,16,22H,1-3,7-8,13H2/b18-12-.
What are the key properties of (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 420.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).