methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22FN3O4S — CID 98154636

About methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154636) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154636
• Molecular Formula: C24H22FN3O4S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.13
• IUPAC Name: methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccccc3F)N2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C24H22FN3O4S/c1-14-21(23(30)32-3)22(15-7-6-8-17(11-15)31-2)28-16(13-33-24(28)26-14)12-20(29)27-19-10-5-4-9-18(19)25/h4-11,13,22H,12H2,1-3H3,(H,27,29)/t22-/m0/s1
• InChIKey: WOMUBEQAWOJEHT-QFIPXVFZSA-N
• XLogP: 4.61
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154636) is methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccccc3F)N2[C@H]1c1cccc(OC)c1.

What is the InChIKey of methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WOMUBEQAWOJEHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-14-21(23(30)32-3)22(15-7-6-8-17(11-15)31-2)28-16(13-33-24(28)26-14)12-20(29)27-19-10-5-4-9-18(19)25/h4-11,13,22H,12H2,1-3H3,(H,27,29)/t22-/m0/s1.

What are the key properties of methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-(2-fluoroanilino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).