(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H20N6O6S2 — CID 88699973

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88699973) has the molecular formula C22H20N6O6S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88699973
• Molecular Formula: C22H20N6O6S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.09
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(CO)c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H20N6O6S2/c1-2-6-34-26-15(14-11-36-22(23)24-14)18(30)25-16-19(31)28-17(21(32)33)13(10-35-20(16)28)8-27-5-3-4-12(7-27)9-29/h1,3-5,7,11,16,20,29H,6,8-10H2,(H3-,23,24,25,30,32,33)/t16?,20-/m0/s1
• InChIKey: QNBJIKOFXKALBW-FZCLLLDFSA-N
• XLogP: -2.04
• TPSA: 174.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88699973) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(CO)c3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QNBJIKOFXKALBW-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H20N6O6S2/c1-2-6-34-26-15(14-11-36-22(23)24-14)18(30)25-16-19(31)28-17(21(32)33)13(10-35-20(16)28)8-27-5-3-4-12(7-27)9-29/h1,3-5,7,11,16,20,29H,6,8-10H2,(H3-,23,24,25,30,32,33)/t16?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)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 528.57 g/mol, XLogP of -2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)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 88699973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).