7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H18F2N4O6S3 — CID 4862742

About 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4862742) has the molecular formula C23H18F2N4O6S3 and a molecular weight of 580.62 g/mol. Its IUPAC name is 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 4862742
• Molecular Formula: C23H18F2N4O6S3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.04
• IUPAC Name: 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4ccc(COc5ccc(F)cc5F)o4)C3SC2)s1
• InChI: InChI=1S/C23H18F2N4O6S3/c1-10-27-28-23(38-10)37-9-11-8-36-21-17(20(31)29(21)18(11)22(32)33)26-19(30)16-5-3-13(35-16)7-34-15-4-2-12(24)6-14(15)25/h2-6,17,21H,7-9H2,1H3,(H,26,30)(H,32,33)
• InChIKey: GGMPNNDBEARKCK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4862742) is 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4ccc(COc5ccc(F)cc5F)o4)C3SC2)s1.

What is the InChIKey of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GGMPNNDBEARKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O6S3/c1-10-27-28-23(38-10)37-9-11-8-36-21-17(20(31)29(21)18(11)22(32)33)26-19(30)16-5-3-13(35-16)7-34-15-4-2-12(24)6-14(15)25/h2-6,17,21H,7-9H2,1H3,(H,26,30)(H,32,33).

What are the key properties of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 580.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4862742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).