N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide

C15H20N8O2S3 — CID 59763174

About N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide

N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide (PubChem CID 59763174) has the molecular formula C15H20N8O2S3 and a molecular weight of 440.58 g/mol. Its IUPAC name is N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide
• PubChem CID: 59763174
• Molecular Formula: C15H20N8O2S3
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.09
• IUPAC Name: N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide
• SMILES: C=S1C[C@H](CSc2nnc(C)s2)[C@H](C)N2C(=O)C(NC(=O)Cn3cnnn3)C21
• InChI: InChI=1S/C15H20N8O2S3/c1-8-10(5-26-15-19-18-9(2)27-15)6-28(3)14-12(13(25)23(8)14)17-11(24)4-22-7-16-20-21-22/h7-8,10,12,14H,3-6H2,1-2H3,(H,17,24)/t8-,10-,12?,14?,28?/m0/s1
• InChIKey: XWBOVZVMFZOKJW-NDEITVOOSA-N
• XLogP: -0.00
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide?

The IUPAC name of N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide (CID 59763174) is N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide.

What is the SMILES notation for N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide?

The canonical SMILES for N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide is C=S1C[C@H](CSc2nnc(C)s2)[C@H](C)N2C(=O)C(NC(=O)Cn3cnnn3)C21.

What is the InChIKey of N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide?

The InChIKey is XWBOVZVMFZOKJW-NDEITVOOSA-N. The full InChI is InChI=1S/C15H20N8O2S3/c1-8-10(5-26-15-19-18-9(2)27-15)6-28(3)14-12(13(25)23(8)14)17-11(24)4-22-7-16-20-21-22/h7-8,10,12,14H,3-6H2,1-2H3,(H,17,24)/t8-,10-,12?,14?,28?/m0/s1.

What are the key properties of N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide?

N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 440.58 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-methyl-5-methylidene-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 59763174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).