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

C28H27ClN2O6S — CID 11318899

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

3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11318899) has the molecular formula C28H27ClN2O6S and a molecular weight of 555.05 g/mol. Its IUPAC name is 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 11318899
• Molecular Formula: C28H27ClN2O6S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.13
• IUPAC Name: 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C(=N/OC)c4cccc(Cl)c4)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C28H27ClN2O6S/c1-3-36-24(27(32)33)15-18-7-10-22(11-8-18)37-14-13-31-23-12-9-20(17-25(23)38-28(31)34)26(30-35-2)19-5-4-6-21(29)16-19/h4-12,16-17,24H,3,13-15H2,1-2H3,(H,32,33)/b30-26+
• InChIKey: AZTMEKANTQQFJX-URGPHPNLSA-N
• XLogP: 5.23
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 11318899) is 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C(=N/OC)c4cccc(Cl)c4)ccc32)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is AZTMEKANTQQFJX-URGPHPNLSA-N. The full InChI is InChI=1S/C28H27ClN2O6S/c1-3-36-24(27(32)33)15-18-7-10-22(11-8-18)37-14-13-31-23-12-9-20(17-25(23)38-28(31)34)26(30-35-2)19-5-4-6-21(29)16-19/h4-12,16-17,24H,3,13-15H2,1-2H3,(H,32,33)/b30-26+.

What are the key properties of 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 555.05 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[6-[(Z)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11318899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).