2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid

C29H29FN2O6S — CID 121425231

About 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 121425231) has the molecular formula C29H29FN2O6S and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 121425231
• Molecular Formula: C29H29FN2O6S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3ccc(C(=O)O)cc3s2)CC1
• InChI: InChI=1S/C29H29FN2O6S/c1-16(30)37-23-5-3-2-4-20(23)25-21(26(38-32-25)17-6-7-17)15-36-19-10-12-29(35,13-11-19)28-31-22-9-8-18(27(33)34)14-24(22)39-28/h2-5,8-9,14,16-17,19,35H,6-7,10-13,15H2,1H3,(H,33,34)
• InChIKey: AUDGDNKLAIQCEC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid (CID 121425231) is 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid is CC(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3ccc(C(=O)O)cc3s2)CC1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is AUDGDNKLAIQCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O6S/c1-16(30)37-23-5-3-2-4-20(23)25-21(26(38-32-25)17-6-7-17)15-36-19-10-12-29(35,13-11-19)28-31-22-9-8-18(27(33)34)14-24(22)39-28/h2-5,8-9,14,16-17,19,35H,6-7,10-13,15H2,1H3,(H,33,34).

What are the key properties of 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?

2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 552.62 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 121425231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).