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

C23H23N7O5S3 — CID 88647434

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88647434) has the molecular formula C23H23N7O5S3 and a molecular weight of 573.68 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88647434
• Molecular Formula: C23H23N7O5S3
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.09
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-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(C(C)C)sc43)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H23N7O5S3/c1-10(2)18-25-12-5-4-6-29(20(12)38-18)7-11-8-36-21-15(19(32)30(21)16(11)22(33)34)27-17(31)14(28-35-3)13-9-37-23(24)26-13/h4-6,9-10,15,21H,7-8H2,1-3H3,(H3-,24,26,27,31,33,34)/t15?,21-/m0/s1
• InChIKey: WCGPPRFSYDNPPE-FXMQYSIJSA-N
• XLogP: 0.20
• TPSA: 166.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88647434) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-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(C(C)C)sc43)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-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WCGPPRFSYDNPPE-FXMQYSIJSA-N. The full InChI is InChI=1S/C23H23N7O5S3/c1-10(2)18-25-12-5-4-6-29(20(12)38-18)7-11-8-36-21-15(19(32)30(21)16(11)22(33)34)27-17(31)14(28-35-3)13-9-37-23(24)26-13/h4-6,9-10,15,21H,7-8H2,1-3H3,(H3-,24,26,27,31,33,34)/t15?,21-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-[(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-4-ium-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88647434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).