(6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H19ClN8O5S2 — CID 88619072

About (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88619072) has the molecular formula C21H19ClN8O5S2 and a molecular weight of 563.02 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88619072
• Molecular Formula: C21H19ClN8O5S2
• Molecular Weight: 563.02 g/mol
• Exact Mass: 562.06
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnn4c(C)cccc43)CS[C@@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C21H19ClN8O5S2/c1-9-4-3-5-11-28(8-24-30(9)11)6-10-7-36-19-14(18(32)29(19)15(10)20(33)34)25-17(31)13(27-35-2)12-16(22)37-21(23)26-12/h3-5,8,14,19H,6-7H2,1-2H3,(H3-,23,25,26,31,33,34)/b27-13-/t14-,19+/m1/s1
• InChIKey: SOQIZUFXQNHQTA-FEACBGNFSA-N
• XLogP: -0.92
• TPSA: 171.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.02
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88619072) is (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnn4c(C)cccc43)CS[C@@H]12)c1nc(N)sc1Cl.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SOQIZUFXQNHQTA-FEACBGNFSA-N. The full InChI is InChI=1S/C21H19ClN8O5S2/c1-9-4-3-5-11-28(8-24-30(9)11)6-10-7-36-19-14(18(32)29(19)15(10)20(33)34)25-17(31)13(27-35-2)12-16(22)37-21(23)26-12/h3-5,8,14,19H,6-7H2,1-2H3,(H3-,23,25,26,31,33,34)/b27-13-/t14-,19+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 563.02 g/mol, XLogP of -0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).