2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole

C21H22FN5O6S2 — CID 118362145

About 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole

2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole (PubChem CID 118362145) has the molecular formula C21H22FN5O6S2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole
• PubChem CID: 118362145
• Molecular Formula: C21H22FN5O6S2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole
• SMILES: CNC(=O)Cc1csc(NC(=O)Nc2cc(N(C)S(=O)O)ccc2Oc2c(F)cccc2OC)n1
• InChI: InChI=1S/C21H22FN5O6S2/c1-23-18(28)9-12-11-34-21(24-12)26-20(29)25-15-10-13(27(2)35(30)31)7-8-16(15)33-19-14(22)5-4-6-17(19)32-3/h4-8,10-11H,9H2,1-3H3,(H,23,28)(H,30,31)(H2,24,25,26,29)
• InChIKey: ROUGZYIJXYGFAD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole?

The IUPAC name of 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole (CID 118362145) is 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole.

What is the SMILES notation for 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole?

The canonical SMILES for 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole is CNC(=O)Cc1csc(NC(=O)Nc2cc(N(C)S(=O)O)ccc2Oc2c(F)cccc2OC)n1.

What is the InChIKey of 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole?

The InChIKey is ROUGZYIJXYGFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O6S2/c1-23-18(28)9-12-11-34-21(24-12)26-20(29)25-15-10-13(27(2)35(30)31)7-8-16(15)33-19-14(22)5-4-6-17(19)32-3/h4-8,10-11H,9H2,1-3H3,(H,23,28)(H,30,31)(H2,24,25,26,29).

What are the key properties of 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole?

2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole has a molecular weight of 523.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-fluoro-6-methoxyphenoxy)-5-[methyl(sulfino)amino]phenyl]carbamoylamino]-4-[2-(methylamino)-2-oxoethyl]-1,3-thiazole is sourced from PubChem (CID 118362145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).