(6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C26H22Cl2F3N9O6S3 — CID 173420761

About (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420761) has the molecular formula C26H22Cl2F3N9O6S3 and a molecular weight of 780.62 g/mol. Its IUPAC name is (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420761
• Molecular Formula: C26H22Cl2F3N9O6S3
• Molecular Weight: 780.62 g/mol
• Exact Mass: 779.02
• IUPAC Name: (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCc3ccc(Cl)c(Cl)c3)c3csc(NC(=O)C(F)(F)F)n3)C(=O)N2C1
• InChI: InChI=1S/C26H22Cl2F3N9O6S3/c1-2-5-40-24(35-37-38-40)49-11-25(22(44)45)9-39-19(42)17(20(39)48-10-25)33-18(41)16(36-46-7-12-3-4-13(27)14(28)6-12)15-8-47-23(32-15)34-21(43)26(29,30)31/h2-4,6,8,17,20H,1,5,7,9-11H2,(H,33,41)(H,44,45)(H,32,34,43)/t17?,20-,25?/m1/s1
• InChIKey: IXFZJFKNMPIPSU-WMPHXYKRSA-N
• XLogP: 3.31
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420761) is (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCc3ccc(Cl)c(Cl)c3)c3csc(NC(=O)C(F)(F)F)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is IXFZJFKNMPIPSU-WMPHXYKRSA-N. The full InChI is InChI=1S/C26H22Cl2F3N9O6S3/c1-2-5-40-24(35-37-38-40)49-11-25(22(44)45)9-39-19(42)17(20(39)48-10-25)33-18(41)16(36-46-7-12-3-4-13(27)14(28)6-12)15-8-47-23(32-15)34-21(43)26(29,30)31/h2-4,6,8,17,20H,1,5,7,9-11H2,(H,33,41)(H,44,45)(H,32,34,43)/t17?,20-,25?/m1/s1.

What are the key properties of (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 780.62 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[(3,4-dichlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).