(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C22H19F3N2O2S — CID 46250538

IUPAC(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C22H19F3N2O2S/c1-26-17-13-15(20(28)27-10-2-3-11-27)6-9-18(17)30-19(21(26)29)12-14-4-7-16(8-5-14)22(23,24)25/h4-9,12-13H,2-3,10-11H2,1H3/b19-12-
InChIKeyIPTSLVRFMZAGIE-UNOMPAQXSA-N
MW432.47 g/mol
LogP5.05
Rot. Bonds2

About (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one

(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 46250538) has the molecular formula C22H19F3N2O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID46250538
Molecular FormulaC22H19F3N2O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC Name(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C22H19F3N2O2S/c1-26-17-13-15(20(28)27-10-2-3-11-27)6-9-18(17)30-19(21(26)29)12-14-4-7-16(8-5-14)22(23,24)25/h4-9,12-13H,2-3,10-11H2,1H3/b19-12-
InChIKeyIPTSLVRFMZAGIE-UNOMPAQXSA-N
XLogP5.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
CID 46250561
(2Z)-4-methyl-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 98201241
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 46250243
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 46250177
2-[(3-chlorophenyl)methylidene]-6-(4-cyclohexylpiperazine-1-carbonyl)-4-methyl-1,4-benzothiazin-3-one
CID 3456694
(2E)-N-[1-(4-butoxyphenyl)ethyl]-4-methyl-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
CID 46373796
1-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxamide
CID 6022474
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
CID 46250452
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 46250538) is (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccc(C(=O)N3CCCC3)cc21.
What is the InChIKey of (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is IPTSLVRFMZAGIE-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H19F3N2O2S/c1-26-17-13-15(20(28)27-10-2-3-11-27)6-9-18(17)30-19(21(26)29)12-14-4-7-16(8-5-14)22(23,24)25/h4-9,12-13H,2-3,10-11H2,1H3/b19-12-.
What are the key properties of (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
(2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 432.47 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-6-(pyrrolidine-1-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).