3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C25H36ClNO4S — CID 91391893

About 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91391893) has the molecular formula C25H36ClNO4S and a molecular weight of 482.09 g/mol. Its IUPAC name is 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91391893
• Molecular Formula: C25H36ClNO4S
• Molecular Weight: 482.09 g/mol
• Exact Mass: 481.21
• IUPAC Name: 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: Cc1nc(C=C(Cl)C2CC3OC3(C)CCCC(C)CCC(=O)C(C)(C)CCC(=O)O2)cs1
• InChI: InChI=1S/C25H36ClNO4S/c1-16-7-6-11-25(5)22(31-25)14-20(19(26)13-18-15-32-17(2)27-18)30-23(29)10-12-24(3,4)21(28)9-8-16/h13,15-16,20,22H,6-12,14H2,1-5H3
• InChIKey: PROASOLOHKYADQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 68.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.09
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 91391893) is 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(C=C(Cl)C2CC3OC3(C)CCCC(C)CCC(=O)C(C)(C)CCC(=O)O2)cs1.

What is the InChIKey of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is PROASOLOHKYADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO4S/c1-16-7-6-11-25(5)22(31-25)14-20(19(26)13-18-15-32-17(2)27-18)30-23(29)10-12-24(3,4)21(28)9-8-16/h13,15-16,20,22H,6-12,14H2,1-5H3.

What are the key properties of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 482.09 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91391893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).