(7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H18N7O7S4+ — CID 25060499

About (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25060499) has the molecular formula C22H18N7O7S4+ and a molecular weight of 620.70 g/mol. Its IUPAC name is (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25060499
• Molecular Formula: C22H18N7O7S4+
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.01
• IUPAC Name: (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(C[n+]5ccccc5)c(C(=O)O)s4)CSC23)cs1
• InChI: InChI=1S/C22H17N7O7S4/c23-21-24-10(7-38-21)12(27-36)16(30)26-13-17(31)29-14(19(32)33)11(8-37-18(13)29)39-22-25-9(15(40-22)20(34)35)6-28-4-2-1-3-5-28/h1-5,7,13,18H,6,8H2,(H5-,23,24,26,30,32,33,34,35,36)/p+1/t13-,18?/m1/s1
• InChIKey: QQQPXSLYDZCPPS-YJJYDOSJSA-O
• XLogP: 0.88
• TPSA: 212.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25060499) is (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(C[n+]5ccccc5)c(C(=O)O)s4)CSC23)cs1.

What is the InChIKey of (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QQQPXSLYDZCPPS-YJJYDOSJSA-O. The full InChI is InChI=1S/C22H17N7O7S4/c23-21-24-10(7-38-21)12(27-36)16(30)26-13-17(31)29-14(19(32)33)11(8-37-18(13)29)39-22-25-9(15(40-22)20(34)35)6-28-4-2-1-3-5-28/h1-5,7,13,18H,6,8H2,(H5-,23,24,26,30,32,33,34,35,36)/p+1/t13-,18?/m1/s1.

What are the key properties of (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 620.70 g/mol, XLogP of 0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(pyridin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25060499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).