N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide

C24H22ClN3O4S — CID 91121264

About N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide

N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 91121264) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide
• PubChem CID: 91121264
• Molecular Formula: C24H22ClN3O4S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide
• SMILES: O=C(NC(Cc1ccc(Cl)cc1)C(=O)NC12CCCC1OCC2=O)c1ccc2scnc2c1
• InChI: InChI=1S/C24H22ClN3O4S/c25-16-6-3-14(4-7-16)10-18(23(31)28-24-9-1-2-21(24)32-12-20(24)29)27-22(30)15-5-8-19-17(11-15)26-13-33-19/h3-8,11,13,18,21H,1-2,9-10,12H2,(H,27,30)(H,28,31)
• InChIKey: IBKFBEVYIBRWJC-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide (CID 91121264) is N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide is O=C(NC(Cc1ccc(Cl)cc1)C(=O)NC12CCCC1OCC2=O)c1ccc2scnc2c1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide?

The InChIKey is IBKFBEVYIBRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c25-16-6-3-14(4-7-16)10-18(23(31)28-24-9-1-2-21(24)32-12-20(24)29)27-22(30)15-5-8-19-17(11-15)26-13-33-19/h3-8,11,13,18,21H,1-2,9-10,12H2,(H,27,30)(H,28,31).

What are the key properties of N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide?

N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 91121264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).