ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O4S — CID 129444694

About ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444694) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444694
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-5-34-27(33)24-17(4)30-28-31(25(24)18-10-12-20(13-11-18)35-16(2)3)26(32)23(36-28)14-19-15-29-22-9-7-6-8-21(19)22/h6-16,25,29H,5H2,1-4H3/t25-/m0/s1
• InChIKey: VRCRJVPAURHYML-VWLOTQADSA-N
• XLogP: 4.07
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444694) is ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1.

What is the InChIKey of ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VRCRJVPAURHYML-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-5-34-27(33)24-17(4)30-28-31(25(24)18-10-12-20(13-11-18)35-16(2)3)26(32)23(36-28)14-19-15-29-22-9-7-6-8-21(19)22/h6-16,25,29H,5H2,1-4H3/t25-/m0/s1.

What are the key properties of ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).