2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide

C24H22ClN7O2S — CID 172955428

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide (PubChem CID 172955428) has the molecular formula C24H22ClN7O2S and a molecular weight of 508.01 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide
• PubChem CID: 172955428
• Molecular Formula: C24H22ClN7O2S
• Molecular Weight: 508.01 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide
• SMILES: Cc1cnc(/C=N/NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1
• InChI: InChI=1S/C24H22ClN7O2S/c1-12-10-26-20(34-12)11-27-30-19(33)9-18-23-31-29-15(4)32(23)24-21(13(2)14(3)35-24)22(28-18)16-5-7-17(25)8-6-16/h5-8,10-11,18H,9H2,1-4H3,(H,30,33)/b27-11+/t18-/m0/s1
• InChIKey: KFWIYVVIDWVIMQ-NPLHSSQESA-N
• XLogP: 4.64
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide (CID 172955428) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide is Cc1cnc(/C=N/NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide?

The InChIKey is KFWIYVVIDWVIMQ-NPLHSSQESA-N. The full InChI is InChI=1S/C24H22ClN7O2S/c1-12-10-26-20(34-12)11-27-30-19(33)9-18-23-31-29-15(4)32(23)24-21(13(2)14(3)35-24)22(28-18)16-5-7-17(25)8-6-16/h5-8,10-11,18H,9H2,1-4H3,(H,30,33)/b27-11+/t18-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide has a molecular weight of 508.01 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methyl-1,3-oxazol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 172955428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).