2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid

C31H33Cl2FN2O6S2 — CID 86294332

About 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid

2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 86294332) has the molecular formula C31H33Cl2FN2O6S2 and a molecular weight of 683.65 g/mol. Its IUPAC name is 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 86294332
• Molecular Formula: C31H33Cl2FN2O6S2
• Molecular Weight: 683.65 g/mol
• Exact Mass: 682.11
• IUPAC Name: 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ncc(C(=O)O)s2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C31H33Cl2FN2O6S2/c1-30(2,3)44(40,41)16-23(17-8-9-17)36-26(18-10-11-21(33)22(34)13-18)27(19-6-5-7-20(32)12-19)42-31(4,29(36)39)14-25-35-15-24(43-25)28(37)38/h5-7,10-13,15,17,23,26-27H,8-9,14,16H2,1-4H3,(H,37,38)/t23-,26-,27-,31+/m1/s1
• InChIKey: GOYFACGYNALWDU-PHSVCASQSA-N
• XLogP: 6.92
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid (CID 86294332) is 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ncc(C(=O)O)s2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1.

What is the InChIKey of 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is GOYFACGYNALWDU-PHSVCASQSA-N. The full InChI is InChI=1S/C31H33Cl2FN2O6S2/c1-30(2,3)44(40,41)16-23(17-8-9-17)36-26(18-10-11-21(33)22(34)13-18)27(19-6-5-7-20(32)12-19)42-31(4,29(36)39)14-25-35-15-24(43-25)28(37)38/h5-7,10-13,15,17,23,26-27H,8-9,14,16H2,1-4H3,(H,37,38)/t23-,26-,27-,31+/m1/s1.

What are the key properties of 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid?

2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 683.65 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 86294332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).