2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H25ClN6O7S3 — CID 173275114

About 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173275114) has the molecular formula C23H25ClN6O7S3 and a molecular weight of 629.14 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173275114
• Molecular Formula: C23H25ClN6O7S3
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.06
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1(C=Cc2scnc2Cl)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C23H25ClN6O7S3/c1-22(2,3)19(33)36-10-37-20(34)23(5-4-12-15(24)26-9-40-12)7-30-17(32)14(18(30)39-8-23)28-16(31)13(29-35)11-6-38-21(25)27-11/h4-6,9,14,18,35H,7-8,10H2,1-3H3,(H2,25,27)(H,28,31)/t14?,18-,23?/m1/s1
• InChIKey: MBBZQIFQCHLUPU-NABQHUIHSA-N
• XLogP: 2.20
• TPSA: 186.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173275114) is 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1(C=Cc2scnc2Cl)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is MBBZQIFQCHLUPU-NABQHUIHSA-N. The full InChI is InChI=1S/C23H25ClN6O7S3/c1-22(2,3)19(33)36-10-37-20(34)23(5-4-12-15(24)26-9-40-12)7-30-17(32)14(18(30)39-8-23)28-16(31)13(29-35)11-6-38-21(25)27-11/h4-6,9,14,18,35H,7-8,10H2,1-3H3,(H2,25,27)(H,28,31)/t14?,18-,23?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 629.14 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173275114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).