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

C31H26N4O2S2 — CID 21208351

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

(2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208351) has the molecular formula C31H26N4O2S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21208351
• Molecular Formula: C31H26N4O2S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.15
• IUPAC Name: (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C31H26N4O2S2/c1-4-16-34-20(3)23(22-13-8-9-14-24(22)34)18-26-30(37)35-28(25-15-10-17-38-25)27(19(2)32-31(35)39-26)29(36)33-21-11-6-5-7-12-21/h4-15,17-18,28H,1,16H2,2-3H3,(H,33,36)/b26-18+
• InChIKey: YSXVESCHNIOWBU-NLRVBDNBSA-N
• XLogP: 5.38
• TPSA: 68.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.38
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 (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208351) is (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21.

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

The InChIKey is YSXVESCHNIOWBU-NLRVBDNBSA-N. The full InChI is InChI=1S/C31H26N4O2S2/c1-4-16-34-20(3)23(22-13-8-9-14-24(22)34)18-26-30(37)35-28(25-15-10-17-38-25)27(19(2)32-31(35)39-26)29(36)33-21-11-6-5-7-12-21/h4-15,17-18,28H,1,16H2,2-3H3,(H,33,36)/b26-18+.

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

(2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 550.71 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).