(7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N7O5S3 — CID 173070133

About (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173070133) has the molecular formula C22H25N7O5S3 and a molecular weight of 563.69 g/mol. Its IUPAC name is (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173070133
• Molecular Formula: C22H25N7O5S3
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.11
• IUPAC Name: (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1sc(N)nc1C(=NO)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3CSCCN)CCC12
• InChI: InChI=1S/C22H25N7O5S3/c1-10-15(27-22(24)36-10)17(28-34)19(30)26-16-12-2-3-14(18(21(32)33)29(12)20(16)31)37-13-4-6-25-8-11(13)9-35-7-5-23/h4,6,8,12,16,34H,2-3,5,7,9,23H2,1H3,(H2,24,27)(H,26,30)(H,32,33)/t12?,16-/m1/s1
• InChIKey: DFPREDVIASEOOM-PVQCJRHBSA-N
• XLogP: 1.38
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173070133) is (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1sc(N)nc1C(=NO)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3CSCCN)CCC12.

What is the InChIKey of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DFPREDVIASEOOM-PVQCJRHBSA-N. The full InChI is InChI=1S/C22H25N7O5S3/c1-10-15(27-22(24)36-10)17(28-34)19(30)26-16-12-2-3-14(18(21(32)33)29(12)20(16)31)37-13-4-6-25-8-11(13)9-35-7-5-23/h4,6,8,12,16,34H,2-3,5,7,9,23H2,1H3,(H2,24,27)(H,26,30)(H,32,33)/t12?,16-/m1/s1.

What are the key properties of (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.69 g/mol, XLogP of 1.38, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173070133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).