(2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione

C24H23N3O2S — CID 126041092

About (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione

(2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione (PubChem CID 126041092) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione.

Molecular Properties

• Compound Name: (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
• PubChem CID: 126041092
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
• SMILES: C#CCn1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cc(C)ccc21
• InChI: InChI=1S/C24H23N3O2S/c1-7-10-26-16(6)17(18-11-14(4)8-9-19(18)26)12-20-22(28)27-23(29)21(13(2)3)15(5)25-24(27)30-20/h1,8-9,11-13H,10H2,2-6H3/b20-12-
• InChIKey: NPRAVERJCMWMJD-NDENLUEZSA-N
• XLogP: 3.30
• TPSA: 56.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?

The IUPAC name of (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione (CID 126041092) is (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione.

What is the SMILES notation for (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?

The canonical SMILES for (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione is C#CCn1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cc(C)ccc21.

What is the InChIKey of (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?

The InChIKey is NPRAVERJCMWMJD-NDENLUEZSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-7-10-26-16(6)17(18-11-14(4)8-9-19(18)26)12-20-22(28)27-23(29)21(13(2)3)15(5)25-24(27)30-20/h1,8-9,11-13H,10H2,2-6H3/b20-12-.

What are the key properties of (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?

(2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione has a molecular weight of 417.53 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione is sourced from PubChem (CID 126041092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).