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

C22H20N8O6S3 — CID 88647939

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

(6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88647939) has the molecular formula C22H20N8O6S3 and a molecular weight of 588.65 g/mol. Its IUPAC name is (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88647939
• Molecular Formula: C22H20N8O6S3
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.07
• IUPAC Name: (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4nc(NC(C)=O)sc43)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H20N8O6S3/c1-9(31)24-22-26-11-4-3-5-29(18(11)39-22)6-10-7-37-19-14(17(33)30(19)15(10)20(34)35)27-16(32)13(28-36-2)12-8-38-21(23)25-12/h3-5,8,14,19H,6-7H2,1-2H3,(H4-,23,24,25,26,27,31,32,34,35)/t14?,19-/m0/s1
• InChIKey: SFOAZDHNRULZFG-PKDNWHCCSA-N
• XLogP: -0.96
• TPSA: 195.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88647939) is (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4nc(NC(C)=O)sc43)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is SFOAZDHNRULZFG-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H20N8O6S3/c1-9(31)24-22-26-11-4-3-5-29(18(11)39-22)6-10-7-37-19-14(17(33)30(19)15(10)20(34)35)27-16(32)13(28-36-2)12-8-38-21(23)25-12/h3-5,8,14,19H,6-7H2,1-2H3,(H4-,23,24,25,26,27,31,32,34,35)/t14?,19-/m0/s1.

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

(6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 588.65 g/mol, XLogP of -0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88647939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).