(2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid

C19H17Cl2IN2O6S2 — CID 20793922

About (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid

(2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid (PubChem CID 20793922) has the molecular formula C19H17Cl2IN2O6S2 and a molecular weight of 631.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
• PubChem CID: 20793922
• Molecular Formula: C19H17Cl2IN2O6S2
• Molecular Weight: 631.30 g/mol
• Exact Mass: 629.89
• IUPAC Name: (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C19H17Cl2IN2O6S2/c20-11-7-12(21)9-13(8-11)32(29,30)24-3-4-31-18(24)17(26)23-15(19(27)28)6-10-1-2-16(25)14(22)5-10/h1-2,5,7-9,15,18,25H,3-4,6H2,(H,23,26)(H,27,28)/t15-,18-/m0/s1
• InChIKey: UBWMYMLJYWBZAM-YJBOKZPZSA-N
• XLogP: 3.18
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.30
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid (CID 20793922) is (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?

The InChIKey is UBWMYMLJYWBZAM-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H17Cl2IN2O6S2/c20-11-7-12(21)9-13(8-11)32(29,30)24-3-4-31-18(24)17(26)23-15(19(27)28)6-10-1-2-16(25)14(22)5-10/h1-2,5,7-9,15,18,25H,3-4,6H2,(H,23,26)(H,27,28)/t15-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?

(2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid has a molecular weight of 631.30 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid is sourced from PubChem (CID 20793922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).