(2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H19BrN4O3S — CID 126127530

About (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126127530) has the molecular formula C28H19BrN4O3S and a molecular weight of 571.46 g/mol. Its IUPAC name is (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126127530
• Molecular Formula: C28H19BrN4O3S
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.04
• IUPAC Name: (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1
• InChI: InChI=1S/C28H19BrN4O3S/c1-15-21(25(34)31-18-10-6-3-7-11-18)23(16-8-4-2-5-9-16)33-27(36)24(37-28(33)30-15)22-19-14-17(29)12-13-20(19)32-26(22)35/h2-14,23H,1H3,(H,31,34)(H,32,35)/b24-22-/t23-/m1/s1
• InChIKey: SYQFVSUIOBVUQG-UGUGFTGJSA-N
• XLogP: 3.96
• TPSA: 92.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126127530) is (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1.

What is the InChIKey of (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is SYQFVSUIOBVUQG-UGUGFTGJSA-N. The full InChI is InChI=1S/C28H19BrN4O3S/c1-15-21(25(34)31-18-10-6-3-7-11-18)23(16-8-4-2-5-9-16)33-27(36)24(37-28(33)30-15)22-19-14-17(29)12-13-20(19)32-26(22)35/h2-14,23H,1H3,(H,31,34)(H,32,35)/b24-22-/t23-/m1/s1.

What are the key properties of (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 571.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126127530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).