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

C17H15FN2O3S2 — CID 45106644

IUPAC(3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC2CC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21
InChIInChI=1S/C17H15FN2O3S2/c18-12-3-1-2-11(8-12)10-20-14-6-7-24-17(14)16(21)15(25(20,22)23)9-19-13-4-5-13/h1-3,6-9,13,19H,4-5,10H2/b15-9-
InChIKeyAOCLAQCRVGSOGD-DHDCSXOGSA-N
MW378.45 g/mol
LogP3.01
Rot. Bonds4

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

(3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 45106644) has the molecular formula C17H15FN2O3S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID45106644
Molecular FormulaC17H15FN2O3S2
Molecular Weight378.45 g/mol
Exact Mass378.05
IUPAC Name(3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC2CC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21
InChIInChI=1S/C17H15FN2O3S2/c18-12-3-1-2-11(8-12)10-20-14-6-7-24-17(14)16(21)15(25(20,22)23)9-19-13-4-5-13/h1-3,6-9,13,19H,4-5,10H2/b15-9-
InChIKeyAOCLAQCRVGSOGD-DHDCSXOGSA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.01
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 (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 45106644) is (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/NC2CC2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21.
What is the InChIKey of (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is AOCLAQCRVGSOGD-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H15FN2O3S2/c18-12-3-1-2-11(8-12)10-20-14-6-7-24-17(14)16(21)15(25(20,22)23)9-19-13-4-5-13/h1-3,6-9,13,19H,4-5,10H2/b15-9-.
What are the key properties of (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 378.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(cyclopropylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 45106644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).