(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one

C29H28FN3O2S — CID 6262522

IUPAC(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CN3C(=O)/C(=C/c4ccccc4F)Sc4ccccc43)CC2)c1
InChIInChI=1S/C29H28FN3O2S/c1-20-11-12-21(2)25(17-20)31-13-15-32(16-14-31)28(34)19-33-24-9-5-6-10-26(24)36-27(29(33)35)18-22-7-3-4-8-23(22)30/h3-12,17-18H,13-16,19H2,1-2H3/b27-18-
InChIKeyXCNQODFYSPLTAT-IMRQLAEWSA-N
MW501.63 g/mol
LogP5.27
Rot. Bonds4

About (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one

(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 6262522) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
PubChem CID6262522
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC Name(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CN3C(=O)/C(=C/c4ccccc4F)Sc4ccccc43)CC2)c1
InChIInChI=1S/C29H28FN3O2S/c1-20-11-12-21(2)25(17-20)31-13-15-32(16-14-31)28(34)19-33-24-9-5-6-10-26(24)36-27(29(33)35)18-22-7-3-4-8-23(22)30/h3-12,17-18H,13-16,19H2,1-2H3/b27-18-
InChIKeyXCNQODFYSPLTAT-IMRQLAEWSA-N
XLogP5.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 5069296
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258840
N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250907
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372601
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
[4-(2,5-dimethylphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 23102337
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46250905
(5Z)-5-[(2-methylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 19256104

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one (CID 6262522) is (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one is Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)/C(=C/c4ccccc4F)Sc4ccccc43)CC2)c1.
What is the InChIKey of (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
The InChIKey is XCNQODFYSPLTAT-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-20-11-12-21(2)25(17-20)31-13-15-32(16-14-31)28(34)19-33-24-9-5-6-10-26(24)36-27(29(33)35)18-22-7-3-4-8-23(22)30/h3-12,17-18H,13-16,19H2,1-2H3/b27-18-.
What are the key properties of (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one?
(2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 501.63 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 6262522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).