(2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C28H23BrN2O5S — CID 98123800

About (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 98123800) has the molecular formula C28H23BrN2O5S and a molecular weight of 579.47 g/mol. Its IUPAC name is (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 98123800
• Molecular Formula: C28H23BrN2O5S
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.05
• IUPAC Name: (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(Br)cc1O
• InChI: InChI=1S/C28H23BrN2O5S/c1-14-24(15(2)32)26(25-18-8-6-5-7-16(18)9-10-21(25)35-3)31-27(34)23(37-28(31)30-14)12-17-11-22(36-4)20(33)13-19(17)29/h5-13,26,33H,1-4H3/b23-12-/t26-/m1/s1
• InChIKey: NQHFHSUNGZQBCB-FVTDTAELSA-N
• XLogP: 4.46
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 98123800) is (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)c(Br)cc1O.

What is the InChIKey of (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is NQHFHSUNGZQBCB-FVTDTAELSA-N. The full InChI is InChI=1S/C28H23BrN2O5S/c1-14-24(15(2)32)26(25-18-8-6-5-7-16(18)9-10-21(25)35-3)31-27(34)23(37-28(31)30-14)12-17-11-22(36-4)20(33)13-19(17)29/h5-13,26,33H,1-4H3/b23-12-/t26-/m1/s1.

What are the key properties of (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 579.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-6-acetyl-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 98123800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).