6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one

C20H25IN4O3S — CID 59940868

About 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one

6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one (PubChem CID 59940868) has the molecular formula C20H25IN4O3S and a molecular weight of 528.42 g/mol. Its IUPAC name is 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 59940868
• Molecular Formula: C20H25IN4O3S
• Molecular Weight: 528.42 g/mol
• Exact Mass: 528.07
• IUPAC Name: 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one
• SMILES: O=C1Nc2ccc(I)cc2CN1CCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
• InChI: InChI=1S/C20H25IN4O3S/c21-15-5-6-16-14(10-15)11-24(20(28)22-16)9-3-4-18(26)25-13-29-12-17(25)19(27)23-7-1-2-8-23/h5-6,10,17H,1-4,7-9,11-13H2,(H,22,28)/t17-/m0/s1
• InChIKey: SSLSGSSAFAEHTK-KRWDZBQOSA-N
• XLogP: 2.94
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one?

The IUPAC name of 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one (CID 59940868) is 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one.

What is the SMILES notation for 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one?

The canonical SMILES for 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(I)cc2CN1CCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1.

What is the InChIKey of 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one?

The InChIKey is SSLSGSSAFAEHTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25IN4O3S/c21-15-5-6-16-14(10-15)11-24(20(28)22-16)9-3-4-18(26)25-13-29-12-17(25)19(27)23-7-1-2-8-23/h5-6,10,17H,1-4,7-9,11-13H2,(H,22,28)/t17-/m0/s1.

What are the key properties of 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one?

6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 528.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 59940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).