1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane

C37H50Cl2N2O3S — CID 145100849

About 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane

1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane (PubChem CID 145100849) has the molecular formula C37H50Cl2N2O3S and a molecular weight of 673.79 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane
• PubChem CID: 145100849
• Molecular Formula: C37H50Cl2N2O3S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 672.29
• IUPAC Name: 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane
• SMILES: CC.CC.CC.CC1CC2CC3(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CCC13C2.OCc1nc2ccccc2s1
• InChI: InChI=1S/C23H25Cl2NO2.C8H7NOS.3C2H6/c1-13-9-14-10-22(13)7-8-23(22,11-14)27-12-16-20(26-28-21(16)15-5-6-15)19-17(24)3-2-4-18(19)25;10-5-8-9-6-3-1-2-4-7(6)11-8;3*1-2/h2-4,13-15H,5-12H2,1H3;1-4,10H,5H2;3*1-2H3
• InChIKey: HZTTYQKZHUNCAK-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane?

The IUPAC name of 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane (CID 145100849) is 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane?

The canonical SMILES for 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane is CC.CC.CC.CC1CC2CC3(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CCC13C2.OCc1nc2ccccc2s1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane?

The InChIKey is HZTTYQKZHUNCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO2.C8H7NOS.3C2H6/c1-13-9-14-10-22(13)7-8-23(22,11-14)27-12-16-20(26-28-21(16)15-5-6-15)19-17(24)3-2-4-18(19)25;10-5-8-9-6-3-1-2-4-7(6)11-8;3*1-2/h2-4,13-15H,5-12H2,1H3;1-4,10H,5H2;3*1-2H3.

What are the key properties of 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane?

1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane has a molecular weight of 673.79 g/mol, XLogP of 11.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane is sourced from PubChem (CID 145100849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).