(7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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

C24H21N8O7S4+ — CID 135956013

About (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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 135956013) has the molecular formula C24H21N8O7S4+ and a molecular weight of 661.75 g/mol. Its IUPAC name is (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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: 135956013
• Molecular Formula: C24H21N8O7S4+
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.04
• IUPAC Name: (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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+]5cccc6c5CCC6)c(C(=O)O)s4)CSC23)ns1
• InChI: InChI=1S/C24H20N8O7S4/c25-23-28-17(30-43-23)13(29-39)18(33)27-14-19(34)32-15(21(35)36)12(8-40-20(14)32)41-24-26-10(16(42-24)22(37)38)7-31-6-2-4-9-3-1-5-11(9)31/h2,4,6,14,20H,1,3,5,7-8H2,(H5-,25,27,28,30,33,35,36,37,38,39)/p+1/t14-,20?/m1/s1
• InChIKey: ITIQZOUDVNLRIY-QMRFKDRMSA-O
• XLogP: 0.77
• TPSA: 225.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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 135956013) is (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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+]5cccc6c5CCC6)c(C(=O)O)s4)CSC23)ns1.

What is the InChIKey of (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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 ITIQZOUDVNLRIY-QMRFKDRMSA-O. The full InChI is InChI=1S/C24H20N8O7S4/c25-23-28-17(30-43-23)13(29-39)18(33)27-14-19(34)32-15(21(35)36)12(8-40-20(14)32)41-24-26-10(16(42-24)22(37)38)7-31-6-2-4-9-3-1-5-11(9)31/h2,4,6,14,20H,1,3,5,7-8H2,(H5-,25,27,28,30,33,35,36,37,38,39)/p+1/t14-,20?/m1/s1.

What are the key properties of (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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 661.75 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[5-carboxy-4-(6,7-dihydro-5H-cyclopenta[b]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 135956013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).