(6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H22N10O9S3 — CID 88751325

About (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88751325) has the molecular formula C20H22N10O9S3 and a molecular weight of 642.66 g/mol. Its IUPAC name is (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88751325
• Molecular Formula: C20H22N10O9S3
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.07
• IUPAC Name: (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1csc(NC(=O)OC[C@@H](N)C(=O)O)n1
• InChI: InChI=1S/C20H22N10O9S3/c1-29-19(25-27-28-29)42-5-7-4-40-15-11(14(32)30(15)12(7)17(35)36)23-13(31)10(26-38-2)9-6-41-18(22-9)24-20(37)39-3-8(21)16(33)34/h6,8,11,15H,3-5,21H2,1-2H3,(H,23,31)(H,33,34)(H,35,36)(H,22,24,37)/t8-,11-,15+/m1/s1
• InChIKey: QCNROUDLGCKQMA-UQHVFFSPSA-N
• XLogP: -1.49
• TPSA: 266.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88751325) is (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1csc(NC(=O)OC[C@@H](N)C(=O)O)n1.

What is the InChIKey of (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QCNROUDLGCKQMA-UQHVFFSPSA-N. The full InChI is InChI=1S/C20H22N10O9S3/c1-29-19(25-27-28-29)42-5-7-4-40-15-11(14(32)30(15)12(7)17(35)36)23-13(31)10(26-38-2)9-6-41-18(22-9)24-20(37)39-3-8(21)16(33)34/h6,8,11,15H,3-5,21H2,1-2H3,(H,23,31)(H,33,34)(H,35,36)(H,22,24,37)/t8-,11-,15+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 642.66 g/mol, XLogP of -1.49, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-[2-[[(2R)-2-amino-2-carboxyethoxy]carbonylamino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88751325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).