ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H21Cl2N3O5S — CID 126117649

About ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117649) has the molecular formula C30H21Cl2N3O5S and a molecular weight of 606.49 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117649
• Molecular Formula: C30H21Cl2N3O5S
• Molecular Weight: 606.49 g/mol
• Exact Mass: 605.06
• IUPAC Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C30H21Cl2N3O5S/c1-3-40-29(38)23-24(15-7-5-4-6-8-15)34-30-35(25(23)19-14-17(32)10-12-21(19)39-2)28(37)26(41-30)22-18-13-16(31)9-11-20(18)33-27(22)36/h4-14,25H,3H2,1-2H3,(H,33,36)/b26-22+/t25-/m1/s1
• InChIKey: IBIIIODJAYEWRT-HRNPCJQISA-N
• XLogP: 4.57
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117649) is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC.

What is the InChIKey of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IBIIIODJAYEWRT-HRNPCJQISA-N. The full InChI is InChI=1S/C30H21Cl2N3O5S/c1-3-40-29(38)23-24(15-7-5-4-6-8-15)34-30-35(25(23)19-14-17(32)10-12-21(19)39-2)28(37)26(41-30)22-18-13-16(31)9-11-20(18)33-27(22)36/h4-14,25H,3H2,1-2H3,(H,33,36)/b26-22+/t25-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).