(6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H19F3N10O9S3 — CID 88675796

About (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675796) has the molecular formula C23H19F3N10O9S3 and a molecular weight of 732.66 g/mol. Its IUPAC name is (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675796
• Molecular Formula: C23H19F3N10O9S3
• Molecular Weight: 732.66 g/mol
• Exact Mass: 732.05
• IUPAC Name: (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C/C(=N\OC)C(=O)O)CS[C@H]12)c1csc(NC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C23H19F3N10O9S3/c1-3-4-45-32-12(11-8-47-21(27-11)29-20(43)23(24,25)26)15(37)28-13-16(38)36-14(19(41)42)9(6-46-17(13)36)7-48-22-30-33-34-35(22)5-10(18(39)40)31-44-2/h1,8,13,17H,4-7H2,2H3,(H,28,37)(H,39,40)(H,41,42)(H,27,29,43)/b31-10+,32-12+/t13?,17-/m1/s1
• InChIKey: JRWKMKVRZYCPQH-OWAYLCRESA-N
• XLogP: -0.40
• TPSA: 252.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.66
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675796) is (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C/C(=N\OC)C(=O)O)CS[C@H]12)c1csc(NC(=O)C(F)(F)F)n1.

What is the InChIKey of (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JRWKMKVRZYCPQH-OWAYLCRESA-N. The full InChI is InChI=1S/C23H19F3N10O9S3/c1-3-4-45-32-12(11-8-47-21(27-11)29-20(43)23(24,25)26)15(37)28-13-16(38)36-14(19(41)42)9(6-46-17(13)36)7-48-22-30-33-34-35(22)5-10(18(39)40)31-44-2/h1,8,13,17H,4-7H2,2H3,(H,28,37)(H,39,40)(H,41,42)(H,27,29,43)/b31-10+,32-12+/t13?,17-/m1/s1.

What are the key properties of (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 732.66 g/mol, XLogP of -0.40, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-[(2E)-2-carboxy-2-methoxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[(2E)-2-prop-2-ynoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).