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

C22H24N6O5S3 — CID 88599203

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88599203) has the molecular formula C22H24N6O5S3 and a molecular weight of 548.67 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88599203
• Molecular Formula: C22H24N6O5S3
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.10
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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+]3csc4c3CCC(C)C4)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H24N6O5S3/c1-10-3-4-13-14(5-10)36-9-27(13)6-11-7-34-20-16(19(30)28(20)17(11)21(31)32)25-18(29)15(26-33-2)12-8-35-22(23)24-12/h8-10,16,20H,3-7H2,1-2H3,(H3-,23,24,25,29,31,32)/b26-15-/t10?,16-,20+/m1/s1
• InChIKey: ORJQTPFTVJPUHI-AKXINKBISA-N
• XLogP: -0.35
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	2
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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88599203) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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+]3csc4c3CCC(C)C4)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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ORJQTPFTVJPUHI-AKXINKBISA-N. The full InChI is InChI=1S/C22H24N6O5S3/c1-10-3-4-13-14(5-10)36-9-27(13)6-11-7-34-20-16(19(30)28(20)17(11)21(31)32)25-18(29)15(26-33-2)12-8-35-22(23)24-12/h8-10,16,20H,3-7H2,1-2H3,(H3-,23,24,25,29,31,32)/b26-15-/t10?,16-,20+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 548.67 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88599203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).