(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H19N3O4S2 — CID 21208331

About (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208331) has the molecular formula C26H19N3O4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21208331
• Molecular Formula: C26H19N3O4S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.08
• IUPAC Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1
• InChI: InChI=1S/C26H19N3O4S2/c1-15-22(24(30)28-17-6-3-2-4-7-17)23(20-8-5-11-34-20)29-25(31)21(35-26(29)27-15)13-16-9-10-18-19(12-16)33-14-32-18/h2-13,23H,14H2,1H3,(H,28,30)/b21-13-
• InChIKey: BEDYCMUYJYOPAG-BKUYFWCQSA-N
• XLogP: 3.66
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208331) is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1.

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

The InChIKey is BEDYCMUYJYOPAG-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H19N3O4S2/c1-15-22(24(30)28-17-6-3-2-4-7-17)23(20-8-5-11-34-20)29-25(31)21(35-26(29)27-15)13-16-9-10-18-19(12-16)33-14-32-18/h2-13,23H,14H2,1H3,(H,28,30)/b21-13-.

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

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).