4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid

C23H17Cl2NO3S — CID 75246842

IUPAC4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Sc3ccccc3N(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H17Cl2NO3S/c24-17-10-9-16(18(25)12-17)13-26-19-3-1-2-4-20(19)30-21(22(26)27)11-14-5-7-15(8-6-14)23(28)29/h1-10,12,21H,11,13H2,(H,28,29)
InChIKeyKDXBRGXIKVNPCR-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.94
Rot. Bonds5

About 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid

4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (PubChem CID 75246842) has the molecular formula C23H17Cl2NO3S and a molecular weight of 458.37 g/mol. Its IUPAC name is 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
PubChem CID75246842
Molecular FormulaC23H17Cl2NO3S
Molecular Weight458.37 g/mol
Exact Mass457.03
IUPAC Name4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Sc3ccccc3N(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H17Cl2NO3S/c24-17-10-9-16(18(25)12-17)13-26-19-3-1-2-4-20(19)30-21(22(26)27)11-14-5-7-15(8-6-14)23(28)29/h1-10,12,21H,11,13H2,(H,28,29)
InChIKeyKDXBRGXIKVNPCR-UHFFFAOYSA-N
XLogP5.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46947171
3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46945779
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334
4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46945191
1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243614
5-benzyl-3-[(2,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 112774880
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
4-[[4-[(4-methanimidoylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 91559688
4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
CID 19777978
2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54440639
ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate
CID 3702178
2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54549808

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (CID 75246842) is 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2Sc3ccccc3N(Cc3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The InChIKey is KDXBRGXIKVNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3S/c24-17-10-9-16(18(25)12-17)13-26-19-3-1-2-4-20(19)30-21(22(26)27)11-14-5-7-15(8-6-14)23(28)29/h1-10,12,21H,11,13H2,(H,28,29).
What are the key properties of 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid has a molecular weight of 458.37 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 75246842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).