(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H21N5O7S3 — CID 173333984

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173333984) has the molecular formula C17H21N5O7S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173333984
• Molecular Formula: C17H21N5O7S3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.06
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(SC3COCOC3)(C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H21N5O7S3/c1-27-21-10(9-4-30-16(18)19-9)12(23)20-11-13(24)22-5-17(15(25)26,6-31-14(11)22)32-8-2-28-7-29-3-8/h4,8,11,14H,2-3,5-7H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/t11?,14-,17?/m1/s1
• InChIKey: RWXMNMZSLACACU-CHHLVHLRSA-N
• XLogP: -0.59
• TPSA: 165.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173333984) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(SC3COCOC3)(C(=O)O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is RWXMNMZSLACACU-CHHLVHLRSA-N. The full InChI is InChI=1S/C17H21N5O7S3/c1-27-21-10(9-4-30-16(18)19-9)12(23)20-11-13(24)22-5-17(15(25)26,6-31-14(11)22)32-8-2-28-7-29-3-8/h4,8,11,14H,2-3,5-7H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/t11?,14-,17?/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of -0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1,3-dioxan-5-ylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173333984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).