methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H17N3O4S2 — CID 2872990

About methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2872990) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2872990
• Molecular Formula: C22H17N3O4S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.07
• IUPAC Name: methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C22H17N3O4S2/c1-11-15(21(28)29-3)17(14-9-6-10-30-14)25-20(27)18(31-22(25)23-11)16-12-7-4-5-8-13(12)24(2)19(16)26/h4-10,17H,1-3H3/b18-16-
• InChIKey: FHDMCYCGTBFTEQ-VLGSPTGOSA-N
• XLogP: 1.82
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2872990) is methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2C1c1cccs1.

What is the InChIKey of methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FHDMCYCGTBFTEQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-11-15(21(28)29-3)17(14-9-6-10-30-14)25-20(27)18(31-22(25)23-11)16-12-7-4-5-8-13(12)24(2)19(16)26/h4-10,17H,1-3H3/b18-16-.

What are the key properties of methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2872990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).