2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C27H25Cl2FN2O5S — CID 121420795

About 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 121420795) has the molecular formula C27H25Cl2FN2O5S and a molecular weight of 579.48 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 121420795
• Molecular Formula: C27H25Cl2FN2O5S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.08
• IUPAC Name: 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)O)cc3s2)CC1
• InChI: InChI=1S/C27H25Cl2FN2O5S/c1-13(2)24-16(22(32-37-24)21-17(28)4-3-5-18(21)29)12-36-15-6-8-27(35,9-7-15)26-31-23-19(30)10-14(25(33)34)11-20(23)38-26/h3-5,10-11,13,15,35H,6-9,12H2,1-2H3,(H,33,34)
• InChIKey: UYIQQTWCRCIMLI-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 121420795) is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)O)cc3s2)CC1.

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

The InChIKey is UYIQQTWCRCIMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O5S/c1-13(2)24-16(22(32-37-24)21-17(28)4-3-5-18(21)29)12-36-15-6-8-27(35,9-7-15)26-31-23-19(30)10-14(25(33)34)11-20(23)38-26/h3-5,10-11,13,15,35H,6-9,12H2,1-2H3,(H,33,34).

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

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 579.48 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 121420795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).