(6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H27N5O7S3 — CID 173413675

About (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173413675) has the molecular formula C19H27N5O7S3 and a molecular weight of 533.65 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173413675
• Molecular Formula: C19H27N5O7S3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.11
• IUPAC Name: (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)N3C=C(N)SC3)C(=O)N2C1
• InChI: InChI=1S/C19H27N5O7S3/c1-18(2,3)31-11(25)6-30-22-13(23-5-10(20)34-9-23)14(26)21-12-15(27)24-7-19(32-4,17(28)29)8-33-16(12)24/h5,12,16H,6-9,20H2,1-4H3,(H,21,26)(H,28,29)/t12?,16-,19?/m1/s1
• InChIKey: JZTAYEJUARTNQB-WHROBYLRSA-N
• XLogP: 0.01
• TPSA: 163.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173413675) is (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)N3C=C(N)SC3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is JZTAYEJUARTNQB-WHROBYLRSA-N. The full InChI is InChI=1S/C19H27N5O7S3/c1-18(2,3)31-11(25)6-30-22-13(23-5-10(20)34-9-23)14(26)21-12-15(27)24-7-19(32-4,17(28)29)8-33-16(12)24/h5,12,16H,6-9,20H2,1-4H3,(H,21,26)(H,28,29)/t12?,16-,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-2H-1,3-thiazol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173413675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).