N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C22H21I2N3O2S2 — CID 4546735

About N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 4546735) has the molecular formula C22H21I2N3O2S2 and a molecular weight of 677.37 g/mol. Its IUPAC name is N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4546735
• Molecular Formula: C22H21I2N3O2S2
• Molecular Weight: 677.37 g/mol
• Exact Mass: 676.92
• IUPAC Name: N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)NC1CCCCC1
• InChI: InChI=1S/C22H21I2N3O2S2/c23-14-8-13(21(29)17(24)9-14)11-25-16-6-7-18-19(10-16)31-22(27-18)30-12-20(28)26-15-4-2-1-3-5-15/h6-11,15,29H,1-5,12H2,(H,26,28)/b25-11+
• InChIKey: XVBPLZRWRJXMNO-OPEKNORGSA-N
• XLogP: 6.50
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.37
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 4546735) is N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is XVBPLZRWRJXMNO-OPEKNORGSA-N. The full InChI is InChI=1S/C22H21I2N3O2S2/c23-14-8-13(21(29)17(24)9-14)11-25-16-6-7-18-19(10-16)31-22(27-18)30-12-20(28)26-15-4-2-1-3-5-15/h6-11,15,29H,1-5,12H2,(H,26,28)/b25-11+.

What are the key properties of N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 677.37 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4546735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).