5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

C21H15F3N6O4S2 — CID 157239809

About 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 157239809) has the molecular formula C21H15F3N6O4S2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 157239809
• Molecular Formula: C21H15F3N6O4S2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.05
• IUPAC Name: 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
• SMILES: Cc1cc(N2CC(C(=O)Cc3nc(C(F)(F)F)cs3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
• InChI: InChI=1S/C21H15F3N6O4S2/c1-9-2-14(29-4-10(5-29)12(31)3-15-27-13(7-35-15)21(22,23)24)28-18-16(9)17(32)11(19(33)34)6-30(18)20-25-8-26-36-20/h2,6-8,10H,3-5H2,1H3,(H,33,34)
• InChIKey: AVBOMYAWLOCZKB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 131.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (CID 157239809) is 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is Cc1cc(N2CC(C(=O)Cc3nc(C(F)(F)F)cs3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1.

What is the InChIKey of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is AVBOMYAWLOCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O4S2/c1-9-2-14(29-4-10(5-29)12(31)3-15-27-13(7-35-15)21(22,23)24)28-18-16(9)17(32)11(19(33)34)6-30(18)20-25-8-26-36-20/h2,6-8,10H,3-5H2,1H3,(H,33,34).

What are the key properties of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 536.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 157239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).