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

C31H29N3O5S — CID 126103381

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

4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (PubChem CID 126103381) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• PubChem CID: 126103381
• Molecular Formula: C31H29N3O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.18
• IUPAC Name: 4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C31H29N3O5S/c1-5-33(6-2)29(36)25-18(3)32-31-34(27(25)26-22-10-8-7-9-20(22)15-16-23(26)39-4)28(35)24(40-31)17-19-11-13-21(14-12-19)30(37)38/h7-17,27H,5-6H2,1-4H3,(H,37,38)/b24-17+/t27-/m1/s1
• InChIKey: LKKOHPZKSONUBM-QEYQTOMISA-N
• XLogP: 3.96
• TPSA: 101.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (CID 126103381) is 4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

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

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

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

The InChIKey is LKKOHPZKSONUBM-QEYQTOMISA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-5-33(6-2)29(36)25-18(3)32-31-34(27(25)26-22-10-8-7-9-20(22)15-16-23(26)39-4)28(35)24(40-31)17-19-11-13-21(14-12-19)30(37)38/h7-17,27H,5-6H2,1-4H3,(H,37,38)/b24-17+/t27-/m1/s1.

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

4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid has a molecular weight of 555.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 126103381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).