2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium

C18H26FN4O3S+ — CID 11943585

About 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium

2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 11943585) has the molecular formula C18H26FN4O3S+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium
• PubChem CID: 11943585
• Molecular Formula: C18H26FN4O3S+
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.17
• IUPAC Name: 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium
• SMILES: C[NH+](C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21
• InChI: InChI=1S/C18H25FN4O3S/c1-23(2)8-7-20-17(26)12-9-13(24)15(25)14-16(12)27-18(22-14)21-11-5-3-10(19)4-6-11/h3-6,12-16,24-25H,7-9H2,1-2H3,(H,20,26)(H,21,22)/p+1/t12-,13+,14-,15-,16+/m0/s1
• InChIKey: HJDCJKUYAKKSNG-XFIYOXNOSA-O
• XLogP: -0.92
• TPSA: 98.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium?

The IUPAC name of 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium (CID 11943585) is 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium.

What is the SMILES notation for 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium?

The canonical SMILES for 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21.

What is the InChIKey of 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium?

The InChIKey is HJDCJKUYAKKSNG-XFIYOXNOSA-O. The full InChI is InChI=1S/C18H25FN4O3S/c1-23(2)8-7-20-17(26)12-9-13(24)15(25)14-16(12)27-18(22-14)21-11-5-3-10(19)4-6-11/h3-6,12-16,24-25H,7-9H2,1-2H3,(H,20,26)(H,21,22)/p+1/t12-,13+,14-,15-,16+/m0/s1.

What are the key properties of 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium?

2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 397.50 g/mol, XLogP of -0.92, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 11943585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).