[(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate

C28H38N2O4S — CID 30377287

About [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate

[(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate (PubChem CID 30377287) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate.

Molecular Properties

• Compound Name: [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate
• PubChem CID: 30377287
• Molecular Formula: C28H38N2O4S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.26
• IUPAC Name: [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate
• SMILES: CC/C=C\CCOC(=O)c1ccccc1OCC(=O)Nc1nc2c(s1)CCCCCCCCCC2
• InChI: InChI=1S/C28H38N2O4S/c1-2-3-4-15-20-33-27(32)22-16-13-14-18-24(22)34-21-26(31)30-28-29-23-17-11-9-7-5-6-8-10-12-19-25(23)35-28/h3-4,13-14,16,18H,2,5-12,15,17,19-21H2,1H3,(H,29,30,31)/b4-3-
• InChIKey: WXMRFFJEPIEVMS-ARJAWSKDSA-N
• XLogP: 6.89
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate?

The IUPAC name of [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate (CID 30377287) is [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate.

What is the SMILES notation for [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate?

The canonical SMILES for [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate is CC/C=C\CCOC(=O)c1ccccc1OCC(=O)Nc1nc2c(s1)CCCCCCCCCC2.

What is the InChIKey of [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate?

The InChIKey is WXMRFFJEPIEVMS-ARJAWSKDSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-2-3-4-15-20-33-27(32)22-16-13-14-18-24(22)34-21-26(31)30-28-29-23-17-11-9-7-5-6-8-10-12-19-25(23)35-28/h3-4,13-14,16,18H,2,5-12,15,17,19-21H2,1H3,(H,29,30,31)/b4-3-.

What are the key properties of [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate?

[(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate has a molecular weight of 498.69 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 30377287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).