methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate

C29H29ClN2O6S — CID 87906491

About methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate

methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 87906491) has the molecular formula C29H29ClN2O6S and a molecular weight of 569.08 g/mol. Its IUPAC name is methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 87906491
• Molecular Formula: C29H29ClN2O6S
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.14
• IUPAC Name: methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C(=N\OC)c4cccc(Cl)c4)ccc32)cc1)C(=O)OC
• InChI: InChI=1S/C29H29ClN2O6S/c1-4-37-25(28(33)35-2)16-19-8-11-23(12-9-19)38-15-14-32-24-13-10-21(18-26(24)39-29(32)34)27(31-36-3)20-6-5-7-22(30)17-20/h5-13,17-18,25H,4,14-16H2,1-3H3/b31-27-
• InChIKey: HLZWPKRMJVPHDZ-QVTSOHHYSA-N
• XLogP: 5.31
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate (CID 87906491) is methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate.

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

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

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

The InChIKey is HLZWPKRMJVPHDZ-QVTSOHHYSA-N. The full InChI is InChI=1S/C29H29ClN2O6S/c1-4-37-25(28(33)35-2)16-19-8-11-23(12-9-19)38-15-14-32-24-13-10-21(18-26(24)39-29(32)34)27(31-36-3)20-6-5-7-22(30)17-20/h5-13,17-18,25H,4,14-16H2,1-3H3/b31-27-.

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

methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 569.08 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[6-[(E)-C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 87906491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).