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

C35H25BrN4O3S — CID 126123958

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

(2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126123958) has the molecular formula C35H25BrN4O3S and a molecular weight of 661.58 g/mol. Its IUPAC name is (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-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-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126123958
• Molecular Formula: C35H25BrN4O3S
• Molecular Weight: 661.58 g/mol
• Exact Mass: 660.08
• IUPAC Name: (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-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)N(Cc4ccccc4)c4ccc(Br)cc43)c2=O)=N1
• InChI: InChI=1S/C35H25BrN4O3S/c1-21-28(32(41)38-25-15-9-4-10-16-25)30(23-13-7-3-8-14-23)40-34(43)31(44-35(40)37-21)29-26-19-24(36)17-18-27(26)39(33(29)42)20-22-11-5-2-6-12-22/h2-19,30H,20H2,1H3,(H,38,41)/b31-29-/t30-/m1/s1
• InChIKey: LUGHPRJQZWWALJ-HNWSYWITSA-N
• XLogP: 5.55
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-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-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126123958) is (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-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-(1-benzyl-5-bromo-2-oxoindol-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-(1-benzyl-5-bromo-2-oxoindol-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)N(Cc4ccccc4)c4ccc(Br)cc43)c2=O)=N1.

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

The InChIKey is LUGHPRJQZWWALJ-HNWSYWITSA-N. The full InChI is InChI=1S/C35H25BrN4O3S/c1-21-28(32(41)38-25-15-9-4-10-16-25)30(23-13-7-3-8-14-23)40-34(43)31(44-35(40)37-21)29-26-19-24(36)17-18-27(26)39(33(29)42)20-22-11-5-2-6-12-22/h2-19,30H,20H2,1H3,(H,38,41)/b31-29-/t30-/m1/s1.

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

(2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 661.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126123958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).