(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

C16H10F3NOS — CID 5476828

IUPAC(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NOS/c17-16(18,19)11-5-3-4-10(8-11)9-14-15(21)20-12-6-1-2-7-13(12)22-14/h1-9H,(H,20,21)/b14-9-
InChIKeyCPGYZWDTGDRKHK-ZROIWOOFSA-N
MW321.32 g/mol
LogP4.79
Rot. Bonds1

About (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 5476828) has the molecular formula C16H10F3NOS and a molecular weight of 321.32 g/mol. Its IUPAC name is (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID5476828
Molecular FormulaC16H10F3NOS
Molecular Weight321.32 g/mol
Exact Mass321.04
IUPAC Name(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NOS/c17-16(18,19)11-5-3-4-10(8-11)9-14-15(21)20-12-6-1-2-7-13(12)22-14/h1-9H,(H,20,21)/b14-9-
InChIKeyCPGYZWDTGDRKHK-ZROIWOOFSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-2-imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 154792233
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135457268
(5Z)-2-cyclohexylimino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135490221
(5Z)-2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770918
(5Z)-2-(4-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770906
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126101980
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
5-fluoro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
CID 71246047

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 5476828) is (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is CPGYZWDTGDRKHK-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10F3NOS/c17-16(18,19)11-5-3-4-10(8-11)9-14-15(21)20-12-6-1-2-7-13(12)22-14/h1-9H,(H,20,21)/b14-9-.
What are the key properties of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 321.32 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 5476828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).