7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N7O5S3 — CID 21494178

About 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21494178) has the molecular formula C20H21N7O5S3 and a molecular weight of 535.63 g/mol. Its IUPAC name is 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21494178
• Molecular Formula: C20H21N7O5S3
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.08
• IUPAC Name: 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(NC(=O)C(NC=S)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
• InChI: InChI=1S/C20H21N7O5S3/c1-26-19(23-24-25-26)35-9-12-8-34-18-20(32-2,17(31)27(18)14(12)16(29)30)22-15(28)13(21-10-33)11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3,(H,21,33)(H,22,28)(H,29,30)
• InChIKey: HJAHDWZZQHDJHC-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21494178) is 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)C(NC=S)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21.

What is the InChIKey of 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HJAHDWZZQHDJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5S3/c1-26-19(23-24-25-26)35-9-12-8-34-18-20(32-2,17(31)27(18)14(12)16(29)30)22-15(28)13(21-10-33)11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3,(H,21,33)(H,22,28)(H,29,30).

What are the key properties of 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.63 g/mol, XLogP of 0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21494178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).