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

C23H27NO3S — CID 54440639

IUPAC2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCCCc1ccc(CN2C(=O)C(CC(=O)O)Sc3ccccc32)cc1
InChIInChI=1S/C23H27NO3S/c1-2-3-4-5-8-17-11-13-18(14-12-17)16-24-19-9-6-7-10-20(19)28-21(23(24)27)15-22(25)26/h6-7,9-14,21H,2-5,8,15-16H2,1H3,(H,25,26)
InChIKeyWNVRWEVKWHNZQG-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.29
Rot. Bonds9

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

2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54440639) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54440639
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCCCc1ccc(CN2C(=O)C(CC(=O)O)Sc3ccccc32)cc1
InChIInChI=1S/C23H27NO3S/c1-2-3-4-5-8-17-11-13-18(14-12-17)16-24-19-9-6-7-10-20(19)28-21(23(24)27)15-22(25)26/h6-7,9-14,21H,2-5,8,15-16H2,1H3,(H,25,26)
InChIKeyWNVRWEVKWHNZQG-UHFFFAOYSA-N
XLogP5.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 67754861
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-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754286
2-[4-[(4-chloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10250677
2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54498490
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10253147
N-[(4-butyl-3-oxo-1,4-benzothiazin-2-yl)methyl]-N-hydroxyformamide
CID 58928204
4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one
CID 177488422
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54440639) is 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is CCCCCCc1ccc(CN2C(=O)C(CC(=O)O)Sc3ccccc32)cc1.
What is the InChIKey of 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is WNVRWEVKWHNZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-2-3-4-5-8-17-11-13-18(14-12-17)16-24-19-9-6-7-10-20(19)28-21(23(24)27)15-22(25)26/h6-7,9-14,21H,2-5,8,15-16H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 397.54 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54440639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).