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

C20H20N8O5S3 — CID 88500686

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

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88500686) has the molecular formula C20H20N8O5S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88500686
• Molecular Formula: C20H20N8O5S3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.07
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-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+]3c(C)cn4nc(C)sc43)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H20N8O5S3/c1-8-4-27-20(36-9(2)24-27)26(8)5-10-6-34-17-13(16(30)28(17)14(10)18(31)32)23-15(29)12(25-33-3)11-7-35-19(21)22-11/h4,7,13,17H,5-6H2,1-3H3,(H3-,21,22,23,29,31,32)/b25-12-/t13-,17+/m1/s1
• InChIKey: HZCLWNSETCCZHJ-BJZGOKMMSA-N
• XLogP: -1.21
• TPSA: 171.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	2
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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88500686) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-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+]3c(C)cn4nc(C)sc43)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is HZCLWNSETCCZHJ-BJZGOKMMSA-N. The full InChI is InChI=1S/C20H20N8O5S3/c1-8-4-27-20(36-9(2)24-27)26(8)5-10-6-34-17-13(16(30)28(17)14(10)18(31)32)23-15(29)12(25-33-3)11-7-35-19(21)22-11/h4,7,13,17H,5-6H2,1-3H3,(H3-,21,22,23,29,31,32)/b25-12-/t13-,17+/m1/s1.

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

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 548.63 g/mol, XLogP of -1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88500686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).