(6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H23N7O6S3 — CID 131712012

About (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712012) has the molecular formula C19H23N7O6S3 and a molecular weight of 541.64 g/mol. Its IUPAC name is (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-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: (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712012
• Molecular Formula: C19H23N7O6S3
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.09
• IUPAC Name: (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)C1=CSCCO1
• InChI: InChI=1S/C19H23N7O6S3/c1-3-4-32-22-12(11-9-33-6-5-31-11)15(27)20-13-16(28)26-14(18(29)30)10(7-34-17(13)26)8-35-19-21-23-24-25(19)2/h9,13,17H,3-8H2,1-2H3,(H,20,27)(H,29,30)/t13?,17-/m1/s1
• InChIKey: DKDSVGWKVYYBAK-LRHAYUFXSA-N
• XLogP: 0.43
• TPSA: 161.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-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 (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712012) is (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-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 (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-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 (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)C1=CSCCO1.

What is the InChIKey of (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DKDSVGWKVYYBAK-LRHAYUFXSA-N. The full InChI is InChI=1S/C19H23N7O6S3/c1-3-4-32-22-12(11-9-33-6-5-31-11)15(27)20-13-16(28)26-14(18(29)30)10(7-34-17(13)26)8-35-19-21-23-24-25(19)2/h9,13,17H,3-8H2,1-2H3,(H,20,27)(H,29,30)/t13?,17-/m1/s1.

What are the key properties of (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-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 541.64 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-propoxyiminoacetyl]amino]-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 131712012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).