2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid

C27H25ClN2O6S — CID 91354199

IUPAC2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCON=C(c1cccc(Cl)c1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H25ClN2O6S/c1-27(2,25(31)32)36-21-10-8-20(9-11-21)35-14-13-30-22-12-7-18(16-23(22)37-26(30)33)24(29-34-3)17-5-4-6-19(28)15-17/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)
InChIKeyPRGUYEAAASZEHT-UHFFFAOYSA-N
MW541.03 g/mol
LogP5.44
Rot. Bonds10

About 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 91354199) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID91354199
Molecular FormulaC27H25ClN2O6S
Molecular Weight541.03 g/mol
Exact Mass540.11
IUPAC Name2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCON=C(c1cccc(Cl)c1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H25ClN2O6S/c1-27(2,25(31)32)36-21-10-8-20(9-11-21)35-14-13-30-22-12-7-18(16-23(22)37-26(30)33)24(29-34-3)17-5-4-6-19(28)15-17/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)
InChIKeyPRGUYEAAASZEHT-UHFFFAOYSA-N
XLogP5.44
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 91354199) is 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid is CON=C(c1cccc(Cl)c1)c1ccc2c(c1)sc(=O)n2CCOc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is PRGUYEAAASZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-27(2,25(31)32)36-21-10-8-20(9-11-21)35-14-13-30-22-12-7-18(16-23(22)37-26(30)33)24(29-34-3)17-5-4-6-19(28)15-17/h4-12,15-16H,13-14H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 541.03 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 91354199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).