propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H26ClN3O4S — CID 3630692

About propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3630692) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3630692
• Molecular Formula: C28H26ClN3O4S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.13
• IUPAC Name: propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCN1C(=O)C(=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C28H26ClN3O4S/c1-5-14-31-20-9-7-6-8-19(20)22(25(31)33)24-26(34)32-23(17-10-12-18(29)13-11-17)21(27(35)36-15(2)3)16(4)30-28(32)37-24/h6-13,15,23H,5,14H2,1-4H3
• InChIKey: MAUPTGGBCOZDOP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3630692) is propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCN1C(=O)C(=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21.

What is the InChIKey of propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MAUPTGGBCOZDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-5-14-31-20-9-7-6-8-19(20)22(25(31)33)24-26(34)32-23(17-10-12-18(29)13-11-17)21(27(35)36-15(2)3)16(4)30-28(32)37-24/h6-13,15,23H,5,14H2,1-4H3.

What are the key properties of propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.05 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3630692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).