(2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C32H27FN4O3S — CID 126392102

About (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126392102) has the molecular formula C32H27FN4O3S and a molecular weight of 566.66 g/mol. Its IUPAC name is (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126392102
• Molecular Formula: C32H27FN4O3S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.18
• IUPAC Name: (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C32H27FN4O3S/c1-3-4-18-36-24-13-9-8-12-23(24)26(30(36)39)28-31(40)37-27(20-14-16-21(33)17-15-20)25(19(2)34-32(37)41-28)29(38)35-22-10-6-5-7-11-22/h5-17,27H,3-4,18H2,1-2H3,(H,35,38)/b28-26+/t27-/m1/s1
• InChIKey: IZIIZMIUXPRDAA-UUALVTFQSA-N
• XLogP: 4.53
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126392102) is (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.

What is the InChIKey of (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is IZIIZMIUXPRDAA-UUALVTFQSA-N. The full InChI is InChI=1S/C32H27FN4O3S/c1-3-4-18-36-24-13-9-8-12-23(24)26(30(36)39)28-31(40)37-27(20-14-16-21(33)17-15-20)25(19(2)34-32(37)41-28)29(38)35-22-10-6-5-7-11-22/h5-17,27H,3-4,18H2,1-2H3,(H,35,38)/b28-26+/t27-/m1/s1.

What are the key properties of (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126392102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).