(2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C20H13ClF2IN3O3S — CID 175690312

About (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175690312) has the molecular formula C20H13ClF2IN3O3S and a molecular weight of 575.76 g/mol. Its IUPAC name is (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 175690312
• Molecular Formula: C20H13ClF2IN3O3S
• Molecular Weight: 575.76 g/mol
• Exact Mass: 574.94
• IUPAC Name: (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1ccc(F)cc1[C@H](C(=O)Nc1nccs1)N1Cc2c(F)cc(I)c(Cl)c2C1=O
• InChI: InChI=1S/C20H13ClF2IN3O3S/c1-30-14-3-2-9(22)6-10(14)17(18(28)26-20-25-4-5-31-20)27-8-11-12(23)7-13(24)16(21)15(11)19(27)29/h2-7,17H,8H2,1H3,(H,25,26,28)/t17-/m1/s1
• InChIKey: BODGAFLPSIPMGH-QGZVFWFLSA-N
• XLogP: 5.02
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 175690312) is (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(F)cc1[C@H](C(=O)Nc1nccs1)N1Cc2c(F)cc(I)c(Cl)c2C1=O.

What is the InChIKey of (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is BODGAFLPSIPMGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13ClF2IN3O3S/c1-30-14-3-2-9(22)6-10(14)17(18(28)26-20-25-4-5-31-20)27-8-11-12(23)7-13(24)16(21)15(11)19(27)29/h2-7,17H,8H2,1H3,(H,25,26,28)/t17-/m1/s1.

What are the key properties of (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 575.76 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175690312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).