(3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H23F3N4O5S — CID 40780748

About (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780748) has the molecular formula C19H23F3N4O5S and a molecular weight of 476.48 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 40780748
• Molecular Formula: C19H23F3N4O5S
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.13
• IUPAC Name: (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: CC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21
• InChI: InChI=1S/C19H23F3N4O5S/c1-9(27)23-6-7-24-17(30)12-8-13(28)15(29)14-16(12)32-18(26-14)25-10-2-4-11(5-3-10)31-19(20,21)22/h2-5,12-16,28-29H,6-8H2,1H3,(H,23,27)(H,24,30)(H,25,26)/t12-,13+,14-,15-,16+/m0/s1
• InChIKey: XAWPXGPDYADMBC-XFIYOXNOSA-N
• XLogP: 0.83
• TPSA: 132.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The IUPAC name of (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780748) is (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21.

What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is XAWPXGPDYADMBC-XFIYOXNOSA-N. The full InChI is InChI=1S/C19H23F3N4O5S/c1-9(27)23-6-7-24-17(30)12-8-13(28)15(29)14-16(12)32-18(26-14)25-10-2-4-11(5-3-10)31-19(20,21)22/h2-5,12-16,28-29H,6-8H2,1H3,(H,23,27)(H,24,30)(H,25,26)/t12-,13+,14-,15-,16+/m0/s1.

What are the key properties of (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

(3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 0.83, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).