(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H22N8O7S4 — CID 70490356

About (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70490356) has the molecular formula C18H22N8O7S4 and a molecular weight of 590.69 g/mol. Its IUPAC name is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70490356
• Molecular Formula: C18H22N8O7S4
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.05
• IUPAC Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)S(=O)(=O)Nc1nc(C(=O)C(=O)NC2C(=O)N3CC(CSc4nnnn4C)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C18H22N8O7S4/c1-8(2)37(32,33)22-16-19-9(4-34-16)11(27)12(28)20-10-13(29)26-5-18(15(30)31,6-35-14(10)26)7-36-17-21-23-24-25(17)3/h4,8,10,14H,5-7H2,1-3H3,(H,19,22)(H,20,28)(H,30,31)/t10?,14-,18?/m1/s1
• InChIKey: SYNIEJMYSHAIMW-MJFHRTCQSA-N
• XLogP: -0.74
• TPSA: 206.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70490356) is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)S(=O)(=O)Nc1nc(C(=O)C(=O)NC2C(=O)N3CC(CSc4nnnn4C)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SYNIEJMYSHAIMW-MJFHRTCQSA-N. The full InChI is InChI=1S/C18H22N8O7S4/c1-8(2)37(32,33)22-16-19-9(4-34-16)11(27)12(28)20-10-13(29)26-5-18(15(30)31,6-35-14(10)26)7-36-17-21-23-24-25(17)3/h4,8,10,14H,5-7H2,1-3H3,(H,19,22)(H,20,28)(H,30,31)/t10?,14-,18?/m1/s1.

What are the key properties of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 590.69 g/mol, XLogP of -0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70490356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).