methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

C28H19FN4O4S — CID 2716329

About methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 2716329) has the molecular formula C28H19FN4O4S and a molecular weight of 526.55 g/mol. Its IUPAC name is methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• PubChem CID: 2716329
• Molecular Formula: C28H19FN4O4S
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.11
• IUPAC Name: methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• SMILES: COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C28H19FN4O4S/c1-37-22(34)13-21-27(36)33-25(31)19(14-30)23(18-8-4-5-9-20(18)29)24(28(33)38-21)26(35)32-17-11-10-15-6-2-3-7-16(15)12-17/h2-13,23H,31H2,1H3,(H,32,35)/b21-13-/t23-/m1/s1
• InChIKey: KHUXKMXLHRRKPA-QCHPHUCNSA-N
• XLogP: 2.39
• TPSA: 127.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 2716329) is methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The InChIKey is KHUXKMXLHRRKPA-QCHPHUCNSA-N. The full InChI is InChI=1S/C28H19FN4O4S/c1-37-22(34)13-21-27(36)33-25(31)19(14-30)23(18-8-4-5-9-20(18)29)24(28(33)38-21)26(35)32-17-11-10-15-6-2-3-7-16(15)12-17/h2-13,23H,31H2,1H3,(H,32,35)/b21-13-/t23-/m1/s1.

What are the key properties of methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 526.55 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(7S)-5-amino-6-cyano-7-(2-fluorophenyl)-8-(naphthalen-2-ylcarbamoyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 2716329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).