2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid

C21H21Cl2N3O4S — CID 71540265

About 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid

2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 71540265) has the molecular formula C21H21Cl2N3O4S and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 71540265
• Molecular Formula: C21H21Cl2N3O4S
• Molecular Weight: 482.39 g/mol
• Exact Mass: 481.06
• IUPAC Name: 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid
• SMILES: O=C(O)c1cnc(NC(=O)[C@H](CC2CCCCC2)N2Cc3cc(Cl)c(Cl)cc3C2=O)s1
• InChI: InChI=1S/C21H21Cl2N3O4S/c22-14-7-12-10-26(19(28)13(12)8-15(14)23)16(6-11-4-2-1-3-5-11)18(27)25-21-24-9-17(31-21)20(29)30/h7-9,11,16H,1-6,10H2,(H,29,30)(H,24,25,27)/t16-/m0/s1
• InChIKey: HVUILTZVHTVEDM-INIZCTEOSA-N
• XLogP: 5.08
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.39
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid (CID 71540265) is 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NC(=O)[C@H](CC2CCCCC2)N2Cc3cc(Cl)c(Cl)cc3C2=O)s1.

What is the InChIKey of 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is HVUILTZVHTVEDM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4S/c22-14-7-12-10-26(19(28)13(12)8-15(14)23)16(6-11-4-2-1-3-5-11)18(27)25-21-24-9-17(31-21)20(29)30/h7-9,11,16H,1-6,10H2,(H,29,30)(H,24,25,27)/t16-/m0/s1.

What are the key properties of 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid?

2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 482.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71540265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).