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

C19H25N5O7S3 — CID 173376604

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173376604) has the molecular formula C19H25N5O7S3 and a molecular weight of 531.64 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173376604
• Molecular Formula: C19H25N5O7S3
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.09
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C3COC(C)(C)O3)C(SC)S[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H25N5O7S3/c1-18(2)30-5-9(31-18)19(15(27)28)7-24-13(26)11(14(24)34-16(19)32-4)22-12(25)10(23-29-3)8-6-33-17(20)21-8/h6,9,11,14,16H,5,7H2,1-4H3,(H2,20,21)(H,22,25)(H,27,28)/t9?,11?,14-,16?,19?/m1/s1
• InChIKey: NXUTYXXLCRJWHN-MOQFEECISA-N
• XLogP: 0.39
• TPSA: 165.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	0.39
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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173376604) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C3COC(C)(C)O3)C(SC)S[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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is NXUTYXXLCRJWHN-MOQFEECISA-N. The full InChI is InChI=1S/C19H25N5O7S3/c1-18(2)30-5-9(31-18)19(15(27)28)7-24-13(26)11(14(24)34-16(19)32-4)22-12(25)10(23-29-3)8-6-33-17(20)21-8/h6,9,11,14,16H,5,7H2,1-4H3,(H2,20,21)(H,22,25)(H,27,28)/t9?,11?,14-,16?,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 531.64 g/mol, XLogP of 0.39, 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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173376604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).