ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25Cl2N3O5S — CID 126383247

About ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126383247) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126383247
• Molecular Formula: C26H25Cl2N3O5S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.09
• IUPAC Name: ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OCC)c1
• InChI: InChI=1S/C26H25Cl2N3O5S/c1-4-34-21-12-16(24-23(25(33)35-5-2)15(3)29-26-31(24)10-11-37-26)6-9-20(21)36-14-22(32)30-17-7-8-18(27)19(28)13-17/h6-13,24H,4-5,14H2,1-3H3,(H,30,32)/t24-/m1/s1
• InChIKey: RHTFUDIMZOZOOH-XMMPIXPASA-N
• XLogP: 6.18
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126383247) is ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OCC)c1.

What is the InChIKey of ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RHTFUDIMZOZOOH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-4-34-21-12-16(24-23(25(33)35-5-2)15(3)29-26-31(24)10-11-37-26)6-9-20(21)36-14-22(32)30-17-7-8-18(27)19(28)13-17/h6-13,24H,4-5,14H2,1-3H3,(H,30,32)/t24-/m1/s1.

What are the key properties of ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.48 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126383247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).