(6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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

C22H21N9O6S3 — CID 131714128

About (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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

(6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 131714128) has the molecular formula C22H21N9O6S3 and a molecular weight of 603.67 g/mol. Its IUPAC name is (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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: (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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: 131714128
• Molecular Formula: C22H21N9O6S3
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.08
• IUPAC Name: (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(NC(=O)CN)nc4c3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H21N9O6S3/c1-37-29-14(11-8-39-21(24)25-11)17(33)28-15-18(34)31-16(20(35)36)9(7-38-19(15)31)5-30-3-2-12-10(6-30)26-22(40-12)27-13(32)4-23/h2-3,6,8,15,19H,4-5,7,23H2,1H3,(H4-,24,25,26,27,28,32,33,35,36)/b29-14+/t15?,19-/m1/s1
• InChIKey: PHBUOEXQJNLKJC-XJCXEZTFSA-N
• XLogP: -2.03
• TPSA: 221.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 131714128) is (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(NC(=O)CN)nc4c3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 PHBUOEXQJNLKJC-XJCXEZTFSA-N. The full InChI is InChI=1S/C22H21N9O6S3/c1-37-29-14(11-8-39-21(24)25-11)17(33)28-15-18(34)31-16(20(35)36)9(7-38-19(15)31)5-30-3-2-12-10(6-30)26-22(40-12)27-13(32)4-23/h2-3,6,8,15,19H,4-5,7,23H2,1H3,(H4-,24,25,26,27,28,32,33,35,36)/b29-14+/t15?,19-/m1/s1.

What are the key properties of (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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?

(6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 603.67 g/mol, XLogP of -2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[2-[(2-aminoacetyl)amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-7-[[(2E)-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 131714128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).