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

C27H20BrN3O5S2 — CID 129444838

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

2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 129444838) has the molecular formula C27H20BrN3O5S2 and a molecular weight of 610.51 g/mol. Its IUPAC name is 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 129444838
• Molecular Formula: C27H20BrN3O5S2
• Molecular Weight: 610.51 g/mol
• Exact Mass: 609.00
• IUPAC Name: 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(sc(=Cc3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C27H20BrN3O5S2/c1-15-23(25(34)30-17-6-3-2-4-7-17)24(20-8-5-11-37-20)31-26(35)21(38-27(31)29-15)13-16-9-10-19(18(28)12-16)36-14-22(32)33/h2-13,24H,14H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1
• InChIKey: WOARPYPMJCCHJO-XMMPIXPASA-N
• XLogP: 4.16
• TPSA: 109.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 129444838) is 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(sc(=Cc3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1.

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

The InChIKey is WOARPYPMJCCHJO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H20BrN3O5S2/c1-15-23(25(34)30-17-6-3-2-4-7-17)24(20-8-5-11-37-20)31-26(35)21(38-27(31)29-15)13-16-9-10-19(18(28)12-16)36-14-22(32)33/h2-13,24H,14H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1.

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

2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 610.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 129444838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).