2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid

C30H29Cl2FN4O7S2 — CID 174095686

About 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid

2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid (PubChem CID 174095686) has the molecular formula C30H29Cl2FN4O7S2 and a molecular weight of 711.62 g/mol. Its IUPAC name is 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 174095686
• Molecular Formula: C30H29Cl2FN4O7S2
• Molecular Weight: 711.62 g/mol
• Exact Mass: 710.08
• IUPAC Name: 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
• SMILES: CC[C@@H]1C[C@H](OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1c1nc2c(F)cc(C(=O)NCCS(=O)(=O)O)cc2s1
• InChI: InChI=1S/C30H29Cl2FN4O7S2/c1-2-17-14-18(43-29(39)24-26(36-44-27(24)15-6-7-15)23-19(31)4-3-5-20(23)32)8-10-37(17)30-35-25-21(33)12-16(13-22(25)45-30)28(38)34-9-11-46(40,41)42/h3-5,12-13,15,17-18H,2,6-11,14H2,1H3,(H,34,38)(H,40,41,42)/t17-,18-/m1/s1
• InChIKey: GBYCKLAAQQQQTR-QZTJIDSGSA-N
• XLogP: 6.50
• TPSA: 151.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid (CID 174095686) is 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid is CC[C@@H]1C[C@H](OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1c1nc2c(F)cc(C(=O)NCCS(=O)(=O)O)cc2s1.

What is the InChIKey of 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

The InChIKey is GBYCKLAAQQQQTR-QZTJIDSGSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O7S2/c1-2-17-14-18(43-29(39)24-26(36-44-27(24)15-6-7-15)23-19(31)4-3-5-20(23)32)8-10-37(17)30-35-25-21(33)12-16(13-22(25)45-30)28(38)34-9-11-46(40,41)42/h3-5,12-13,15,17-18H,2,6-11,14H2,1H3,(H,34,38)(H,40,41,42)/t17-,18-/m1/s1.

What are the key properties of 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid has a molecular weight of 711.62 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 174095686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).