2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C23H25Cl2NO3S — CID 67754861

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCCCc1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C23H25Cl2NO3S/c1-2-3-4-5-6-15-8-10-20-19(12-15)26(23(29)21(30-20)13-22(27)28)14-16-7-9-17(24)18(25)11-16/h7-12,21H,2-6,13-14H2,1H3,(H,27,28)
InChIKeyGGIMRCHFDCQALW-UHFFFAOYSA-N
MW466.43 g/mol
LogP6.60
Rot. Bonds9

About 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 67754861) has the molecular formula C23H25Cl2NO3S and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID67754861
Molecular FormulaC23H25Cl2NO3S
Molecular Weight466.43 g/mol
Exact Mass465.09
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCCCc1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C23H25Cl2NO3S/c1-2-3-4-5-6-15-8-10-20-19(12-15)26(23(29)21(30-20)13-22(27)28)14-16-7-9-17(24)18(25)11-16/h7-12,21H,2-6,13-14H2,1H3,(H,27,28)
InChIKeyGGIMRCHFDCQALW-UHFFFAOYSA-N
XLogP6.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid with MolForge

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Related Compounds

2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54440639
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334
2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
CID 54167984
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54533179
2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid
CID 54186814
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754286
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
2-[4-[(4-chloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10250677
(3R)-3-amino-1-[(3,4-dichlorophenyl)methyl]-5-fluoro-3H-indol-2-one
CID 51441524
(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 10369790
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 67754861) is 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is CCCCCCc1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is GGIMRCHFDCQALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3S/c1-2-3-4-5-6-15-8-10-20-19(12-15)26(23(29)21(30-20)13-22(27)28)14-16-7-9-17(24)18(25)11-16/h7-12,21H,2-6,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 466.43 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 67754861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).