3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C38H35N3O6S — CID 126100896

About 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126100896) has the molecular formula C38H35N3O6S and a molecular weight of 661.78 g/mol. Its IUPAC name is 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126100896
• Molecular Formula: C38H35N3O6S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.22
• IUPAC Name: 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C38H35N3O6S/c1-5-40(6-2)36(43)32-23(3)39-38-41(34(32)33-29-13-8-7-11-26(29)16-19-30(33)46-4)35(42)31(48-38)21-24-14-17-28(18-15-24)47-22-25-10-9-12-27(20-25)37(44)45/h7-21,34H,5-6,22H2,1-4H3,(H,44,45)/b31-21+/t34-/m0/s1
• InChIKey: DQXMHIVRUFWEMJ-ADUBFANXSA-N
• XLogP: 5.54
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126100896) is 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is DQXMHIVRUFWEMJ-ADUBFANXSA-N. The full InChI is InChI=1S/C38H35N3O6S/c1-5-40(6-2)36(43)32-23(3)39-38-41(34(32)33-29-13-8-7-11-26(29)16-19-30(33)46-4)35(42)31(48-38)21-24-14-17-28(18-15-24)47-22-25-10-9-12-27(20-25)37(44)45/h7-21,34H,5-6,22H2,1-4H3,(H,44,45)/b31-21+/t34-/m0/s1.

What are the key properties of 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 661.78 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126100896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).