(2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H28N4O3S — CID 2722467

About (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 2722467) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 2722467
• Molecular Formula: C33H28N4O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.19
• IUPAC Name: (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C33H28N4O3S/c1-4-17-36-20-23(26-15-8-9-16-27(26)36)19-28-32(39)37-30(22-11-10-14-25(18-22)40-3)29(21(2)34-33(37)41-28)31(38)35-24-12-6-5-7-13-24/h4-16,18-20,30H,1,17H2,2-3H3,(H,35,38)/b28-19-/t30-/m0/s1
• InChIKey: TZJKZXJXXILPNV-DDBFQISPSA-N
• XLogP: 5.02
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 2722467) is (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.

What is the InChIKey of (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is TZJKZXJXXILPNV-DDBFQISPSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-4-17-36-20-23(26-15-8-9-16-27(26)36)19-28-32(39)37-30(22-11-10-14-25(18-22)40-3)29(21(2)34-33(37)41-28)31(38)35-24-12-6-5-7-13-24/h4-16,18-20,30H,1,17H2,2-3H3,(H,35,38)/b28-19-/t30-/m0/s1.

What are the key properties of (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2722467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).