(1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol

C31H27Cl2N3O3S — CID 140726559

About (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol

(1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol (PubChem CID 140726559) has the molecular formula C31H27Cl2N3O3S and a molecular weight of 592.55 g/mol. Its IUPAC name is (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol.

Molecular Properties

• Compound Name: (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol
• PubChem CID: 140726559
• Molecular Formula: C31H27Cl2N3O3S
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.12
• IUPAC Name: (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol
• SMILES: [C-]#[N+]c1ccc2nc(C3(O)[C@@H]4CC5C[C@H]3CC(OCc3c(-c6c(Cl)cccc6Cl)noc3C3CC3)(C5)C4)sc2c1
• InChI: InChI=1S/C31H27Cl2N3O3S/c1-34-20-7-8-24-25(11-20)40-29(35-24)31(37)18-9-16-10-19(31)14-30(12-16,13-18)38-15-21-27(36-39-28(21)17-5-6-17)26-22(32)3-2-4-23(26)33/h2-4,7-8,11,16-19,37H,5-6,9-10,12-15H2/t16?,18-,19+,30?,31?
• InChIKey: SABUVFKNOSNALC-ZYAZHIEHSA-N
• XLogP: 8.67
• TPSA: 72.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol?

The IUPAC name of (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol (CID 140726559) is (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol.

What is the SMILES notation for (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol?

The canonical SMILES for (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol is [C-]#[N+]c1ccc2nc(C3(O)[C@@H]4CC5C[C@H]3CC(OCc3c(-c6c(Cl)cccc6Cl)noc3C3CC3)(C5)C4)sc2c1.

What is the InChIKey of (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol?

The InChIKey is SABUVFKNOSNALC-ZYAZHIEHSA-N. The full InChI is InChI=1S/C31H27Cl2N3O3S/c1-34-20-7-8-24-25(11-20)40-29(35-24)31(37)18-9-16-10-19(31)14-30(12-16,13-18)38-15-21-27(36-39-28(21)17-5-6-17)26-22(32)3-2-4-23(26)33/h2-4,7-8,11,16-19,37H,5-6,9-10,12-15H2/t16?,18-,19+,30?,31?.

What are the key properties of (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol?

(1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol has a molecular weight of 592.55 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol is sourced from PubChem (CID 140726559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).