2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid

C37H33N3O5S2 — CID 57087359

About 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid

2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid (PubChem CID 57087359) has the molecular formula C37H33N3O5S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid
• PubChem CID: 57087359
• Molecular Formula: C37H33N3O5S2
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.19
• IUPAC Name: 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid
• SMILES: [H]/N=C(\OCC(=O)O)C1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1
• InChI: InChI=1S/C37H33N3O5S2/c38-36(45-23-35(41)42)24-17-19-37(20-18-24,25-9-13-27(14-10-25)43-21-33-39-29-5-1-3-7-31(29)46-33)26-11-15-28(16-12-26)44-22-34-40-30-6-2-4-8-32(30)47-34/h1-16,24,38H,17-23H2,(H,41,42)/b38-36-
• InChIKey: MCBTXRXIJHIARP-WASYMBJWSA-N
• XLogP: 8.62
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid?

The IUPAC name of 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid (CID 57087359) is 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid.

What is the SMILES notation for 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid?

The canonical SMILES for 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid is [H]/N=C(\OCC(=O)O)C1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1.

What is the InChIKey of 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid?

The InChIKey is MCBTXRXIJHIARP-WASYMBJWSA-N. The full InChI is InChI=1S/C37H33N3O5S2/c38-36(45-23-35(41)42)24-17-19-37(20-18-24,25-9-13-27(14-10-25)43-21-33-39-29-5-1-3-7-31(29)46-33)26-11-15-28(16-12-26)44-22-34-40-30-6-2-4-8-32(30)47-34/h1-16,24,38H,17-23H2,(H,41,42)/b38-36-.

What are the key properties of 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid?

2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid has a molecular weight of 663.82 g/mol, XLogP of 8.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexanecarboximidoyl]oxyacetic acid is sourced from PubChem (CID 57087359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).