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

C26H22F3N9O6S3 — CID 173408903

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

(6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173408903) has the molecular formula C26H22F3N9O6S3 and a molecular weight of 709.71 g/mol. Its IUPAC name is (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173408903
• Molecular Formula: C26H22F3N9O6S3
• Molecular Weight: 709.71 g/mol
• Exact Mass: 709.08
• IUPAC Name: (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-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(=NOCc3ccccc3)c3csc(NC(=O)C(F)(F)F)n3)C(=O)N2C1
• InChI: InChI=1S/C26H22F3N9O6S3/c1-2-8-38-24(33-35-36-38)47-13-25(22(42)43)11-37-19(40)17(20(37)46-12-25)31-18(39)16(34-44-9-14-6-4-3-5-7-14)15-10-45-23(30-15)32-21(41)26(27,28)29/h1,3-7,10,17,20H,8-9,11-13H2,(H,31,39)(H,42,43)(H,30,32,41)/t17?,20-,25?/m1/s1
• InChIKey: BBYLHCNYOMTQKJ-WMPHXYKRSA-N
• XLogP: 1.45
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173408903) is (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-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(=NOCc3ccccc3)c3csc(NC(=O)C(F)(F)F)n3)C(=O)N2C1.

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

The InChIKey is BBYLHCNYOMTQKJ-WMPHXYKRSA-N. The full InChI is InChI=1S/C26H22F3N9O6S3/c1-2-8-38-24(33-35-36-38)47-13-25(22(42)43)11-37-19(40)17(20(37)46-12-25)31-18(39)16(34-44-9-14-6-4-3-5-7-14)15-10-45-23(30-15)32-21(41)26(27,28)29/h1,3-7,10,17,20H,8-9,11-13H2,(H,31,39)(H,42,43)(H,30,32,41)/t17?,20-,25?/m1/s1.

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

(6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 709.71 g/mol, XLogP of 1.45, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).