methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C24H24N2O4S2 — CID 5020306

About methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 5020306) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 5020306
• Molecular Formula: C24H24N2O4S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.12
• IUPAC Name: methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
• SMILES: COC(=O)C1CC=CCC1C(=O)Nc1ccc2nc(SCc3ccccc3OC)sc2c1
• InChI: InChI=1S/C24H24N2O4S2/c1-29-20-10-6-3-7-15(20)14-31-24-26-19-12-11-16(13-21(19)32-24)25-22(27)17-8-4-5-9-18(17)23(28)30-2/h3-7,10-13,17-18H,8-9,14H2,1-2H3,(H,25,27)
• InChIKey: RNIGWUYLIHPFDU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 5020306) is methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=CCC1C(=O)Nc1ccc2nc(SCc3ccccc3OC)sc2c1.

What is the InChIKey of methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is RNIGWUYLIHPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-29-20-10-6-3-7-15(20)14-31-24-26-19-12-11-16(13-21(19)32-24)25-22(27)17-8-4-5-9-18(17)23(28)30-2/h3-7,10-13,17-18H,8-9,14H2,1-2H3,(H,25,27).

What are the key properties of methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?

methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5020306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).