N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide

C18H19FIN3O4S2 — CID 52934559

About N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide

N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide (PubChem CID 52934559) has the molecular formula C18H19FIN3O4S2 and a molecular weight of 551.40 g/mol. Its IUPAC name is N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide
• PubChem CID: 52934559
• Molecular Formula: C18H19FIN3O4S2
• Molecular Weight: 551.40 g/mol
• Exact Mass: 550.98
• IUPAC Name: N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide
• SMILES: Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CO)CC2)c2n(c1=O)CCS2
• InChI: InChI=1S/C18H19FIN3O4S2/c1-10-14(21-13-3-2-11(20)8-12(13)19)15(17-23(16(10)25)6-7-28-17)22-29(26,27)18(9-24)4-5-18/h2-3,8,21-22,24H,4-7,9H2,1H3
• InChIKey: QVYPUQSZMWKNOA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide?

The IUPAC name of N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide (CID 52934559) is N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide.

What is the SMILES notation for N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide?

The canonical SMILES for N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CO)CC2)c2n(c1=O)CCS2.

What is the InChIKey of N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide?

The InChIKey is QVYPUQSZMWKNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FIN3O4S2/c1-10-14(21-13-3-2-11(20)8-12(13)19)15(17-23(16(10)25)6-7-28-17)22-29(26,27)18(9-24)4-5-18/h2-3,8,21-22,24H,4-7,9H2,1H3.

What are the key properties of N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide?

N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide has a molecular weight of 551.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 52934559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).