(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H18N7O5S3+ — CID 88699208

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88699208) has the molecular formula C20H18N7O5S3+ and a molecular weight of 532.61 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88699208
• Molecular Formula: C20H18N7O5S3+
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.05
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4scnc43)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H17N7O5S3/c1-32-25-12(10-7-34-20(21)23-10)16(28)24-13-17(29)27-14(19(30)31)9(6-33-18(13)27)5-26-4-2-3-11-15(26)22-8-35-11/h2-4,7-8,13,18H,5-6H2,1H3,(H3-,21,23,24,28,30,31)/p+1/t13?,18-/m0/s1
• InChIKey: MYGYKRLAWYSPQI-UWBLVGDVSA-O
• XLogP: 0.41
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88699208) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4scnc43)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MYGYKRLAWYSPQI-UWBLVGDVSA-O. The full InChI is InChI=1S/C20H17N7O5S3/c1-32-25-12(10-7-34-20(21)23-10)16(28)24-13-17(29)27-14(19(30)31)9(6-33-18(13)27)5-26-4-2-3-11-15(26)22-8-35-11/h2-4,7-8,13,18H,5-6H2,1H3,(H3-,21,23,24,28,30,31)/p+1/t13?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.61 g/mol, XLogP of 0.41, 7 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-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88699208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).