(4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H25N7O4S2 — CID 159944145

About (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159944145) has the molecular formula C20H25N7O4S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159944145
• Molecular Formula: C20H25N7O4S2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.14
• IUPAC Name: (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H25N7O4S2/c1-10(5-12(28)6-26-9-22-23-24-26)14-15-11(2)17(16(19(30)31)27(15)18(14)29)33-13-7-25(8-13)20-21-3-4-32-20/h9-11,13-15H,3-8H2,1-2H3,(H,30,31)/t10-,11+,14+,15+/m0/s1
• InChIKey: SWVXCOKBVAHDPZ-RBDSIQFVSA-N
• XLogP: 0.56
• TPSA: 133.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159944145) is (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is SWVXCOKBVAHDPZ-RBDSIQFVSA-N. The full InChI is InChI=1S/C20H25N7O4S2/c1-10(5-12(28)6-26-9-22-23-24-26)14-15-11(2)17(16(19(30)31)27(15)18(14)29)33-13-7-25(8-13)20-21-3-4-32-20/h9-11,13-15H,3-8H2,1-2H3,(H,30,31)/t10-,11+,14+,15+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 491.60 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159944145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).