3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C27H41ClN2O5S — CID 142651823

About 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142651823) has the molecular formula C27H41ClN2O5S and a molecular weight of 541.15 g/mol. Its IUPAC name is 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142651823
• Molecular Formula: C27H41ClN2O5S
• Molecular Weight: 541.15 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(Cl)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C27H41ClN2O5S/c1-7-18-24(33)15(2)9-8-10-27(6)22(35-27)12-20(19(28)11-17-14-36-16(3)29-17)30-23(32)13-21(31)26(4,5)25(18)34/h11,14-15,18,20-22,24,31,33H,7-10,12-13H2,1-6H3,(H,30,32)
• InChIKey: WSMBLFHMFUNGEI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.15
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142651823) is 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[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]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(Cl)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is WSMBLFHMFUNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN2O5S/c1-7-18-24(33)15(2)9-8-10-27(6)22(35-27)12-20(19(28)11-17-14-36-16(3)29-17)30-23(32)13-21(31)26(4,5)25(18)34/h11,14-15,18,20-22,24,31,33H,7-10,12-13H2,1-6H3,(H,30,32).

What are the key properties of 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 541.15 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142651823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).