(2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H30N4O3S — CID 126390691

About (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126390691) has the molecular formula C34H30N4O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126390691
• Molecular Formula: C34H30N4O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.20
• IUPAC Name: (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C34H30N4O3S/c1-5-19-37-26-14-10-9-13-25(26)28(32(37)40)30-33(41)38-29(23-17-15-22(16-18-23)20(2)3)27(21(4)35-34(38)42-30)31(39)36-24-11-7-6-8-12-24/h5-18,20,29H,1,19H2,2-4H3,(H,36,39)/b30-28+/t29-/m1/s1
• InChIKey: DAXCHYKOKHLONT-WGGXKBPPSA-N
• XLogP: 4.90
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126390691) is (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.

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

The InChIKey is DAXCHYKOKHLONT-WGGXKBPPSA-N. The full InChI is InChI=1S/C34H30N4O3S/c1-5-19-37-26-14-10-9-13-25(26)28(32(37)40)30-33(41)38-29(23-17-15-22(16-18-23)20(2)3)27(21(4)35-34(38)42-30)31(39)36-24-11-7-6-8-12-24/h5-18,20,29H,1,19H2,2-4H3,(H,36,39)/b30-28+/t29-/m1/s1.

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

(2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126390691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).