(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H20N10O8S4 — CID 88712703

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88712703) has the molecular formula C17H20N10O8S4 and a molecular weight of 620.68 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88712703
• Molecular Formula: C17H20N10O8S4
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.03
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-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(C(CCNS(=O)(=O)O)Sc3nn[nH]n3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H20N10O8S4/c1-35-24-9(7-5-37-16(18)20-7)12(28)21-10-13(29)27-11(15(30)31)6(4-36-14(10)27)8(2-3-19-39(32,33)34)38-17-22-25-26-23-17/h5,8,10,14,19H,2-4H2,1H3,(H2,18,20)(H,21,28)(H,30,31)(H,32,33,34)(H,22,23,25,26)/t8?,10-,14+/m1/s1
• InChIKey: JMIHQARJPZUOTN-MUNAFTFMSA-N
• XLogP: -1.73
• TPSA: 268.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88712703) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-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(C(CCNS(=O)(=O)O)Sc3nn[nH]n3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JMIHQARJPZUOTN-MUNAFTFMSA-N. The full InChI is InChI=1S/C17H20N10O8S4/c1-35-24-9(7-5-37-16(18)20-7)12(28)21-10-13(29)27-11(15(30)31)6(4-36-14(10)27)8(2-3-19-39(32,33)34)38-17-22-25-26-23-17/h5,8,10,14,19H,2-4H2,1H3,(H2,18,20)(H,21,28)(H,30,31)(H,32,33,34)(H,22,23,25,26)/t8?,10-,14+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 620.68 g/mol, XLogP of -1.73, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88712703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).