2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide

C18H13ClN6O2S2 — CID 42065568

About 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 42065568) has the molecular formula C18H13ClN6O2S2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 42065568
• Molecular Formula: C18H13ClN6O2S2
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.02
• IUPAC Name: 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1nccs1
• InChI: InChI=1S/C18H13ClN6O2S2/c19-10-2-1-3-11(6-10)25-15-13(8-21-25)16(27)24-12(9-29-18(24)23-15)7-14(26)22-17-20-4-5-28-17/h1-6,8,12H,7,9H2,(H,20,22,26)/t12-/m0/s1
• InChIKey: OEASAQJKNRDXDE-LBPRGKRZSA-N
• XLogP: 3.37
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 42065568) is 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1nccs1.

What is the InChIKey of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is OEASAQJKNRDXDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13ClN6O2S2/c19-10-2-1-3-11(6-10)25-15-13(8-21-25)16(27)24-12(9-29-18(24)23-15)7-14(26)22-17-20-4-5-28-17/h1-6,8,12H,7,9H2,(H,20,22,26)/t12-/m0/s1.

What are the key properties of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 444.93 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 42065568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).