2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C30H25N3O6S — CID 6057863

About 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6057863) has the molecular formula C30H25N3O6S and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 6057863
• Molecular Formula: C30H25N3O6S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1
• InChI: InChI=1S/C30H25N3O6S/c1-18-26(28(36)32-21-8-4-3-5-9-21)27(20-11-13-22(38-2)14-12-20)33-29(37)24(40-30(33)31-18)16-19-7-6-10-23(15-19)39-17-25(34)35/h3-16,27H,17H2,1-2H3,(H,32,36)(H,34,35)/b24-16-
• InChIKey: LWRLCERAFCMJIN-JLPGSUDCSA-N
• XLogP: 3.35
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 6057863) is 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1.

What is the InChIKey of 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is LWRLCERAFCMJIN-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H25N3O6S/c1-18-26(28(36)32-21-8-4-3-5-9-21)27(20-11-13-22(38-2)14-12-20)33-29(37)24(40-30(33)31-18)16-19-7-6-10-23(15-19)39-17-25(34)35/h3-16,27H,17H2,1-2H3,(H,32,36)(H,34,35)/b24-16-.

What are the key properties of 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 555.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6057863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).