2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C28H26ClN3O3S — CID 4133898

IUPAC2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccccc1N1CCN(C(=O)CN2C(=O)C(=Cc3cccc(Cl)c3)Sc3ccccc32)CC1
InChIInChI=1S/C28H26ClN3O3S/c1-35-24-11-4-2-9-22(24)30-13-15-31(16-14-30)27(33)19-32-23-10-3-5-12-25(23)36-26(28(32)34)18-20-7-6-8-21(29)17-20/h2-12,17-18H,13-16,19H2,1H3
InChIKeyVHBFMJLJHCDVCW-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.18
Rot. Bonds5

About 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 4133898) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID4133898
Molecular FormulaC28H26ClN3O3S
Molecular Weight520.05 g/mol
Exact Mass519.14
IUPAC Name2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccccc1N1CCN(C(=O)CN2C(=O)C(=Cc3cccc(Cl)c3)Sc3ccccc32)CC1
InChIInChI=1S/C28H26ClN3O3S/c1-35-24-11-4-2-9-22(24)30-13-15-31(16-14-30)27(33)19-32-23-10-3-5-12-25(23)36-26(28(32)34)18-20-7-6-8-21(29)17-20/h2-12,17-18H,13-16,19H2,1H3
InChIKeyVHBFMJLJHCDVCW-UHFFFAOYSA-N
XLogP5.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylethyl)acetamide
CID 156601403
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3351591
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92657290
ethyl 2-[2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 3665330
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1233616
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 4133898) is 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is COc1ccccc1N1CCN(C(=O)CN2C(=O)C(=Cc3cccc(Cl)c3)Sc3ccccc32)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is VHBFMJLJHCDVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-35-24-11-4-2-9-22(24)30-13-15-31(16-14-30)27(33)19-32-23-10-3-5-12-25(23)36-26(28(32)34)18-20-7-6-8-21(29)17-20/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 520.05 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4133898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).