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

C26H26N6O8S2 — CID 88679718

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88679718) has the molecular formula C26H26N6O8S2 and a molecular weight of 614.66 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88679718
• Molecular Formula: C26H26N6O8S2
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.13
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1cc2c(C)cc[n+](CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c5csc(N)n5)[C@@H]4SC3)c2o1
• InChI: InChI=1S/C26H26N6O8S2/c1-11-5-6-31(21-14(11)7-12(2)39-21)8-13-9-41-22-17(20(34)32(22)18(13)23(35)36)29-19(33)16(15-10-42-25(27)28-15)30-40-26(3,4)24(37)38/h5-7,10,17,22H,8-9H2,1-4H3,(H4-,27,28,29,33,35,36,37,38)/t17?,22-/m0/s1
• InChIKey: UYWUWQFINLPNFO-UGNFMNBCSA-N
• XLogP: 0.06
• TPSA: 204.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88679718) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1cc2c(C)cc[n+](CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c5csc(N)n5)[C@@H]4SC3)c2o1.

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

The InChIKey is UYWUWQFINLPNFO-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H26N6O8S2/c1-11-5-6-31(21-14(11)7-12(2)39-21)8-13-9-41-22-17(20(34)32(22)18(13)23(35)36)29-19(33)16(15-10-42-25(27)28-15)30-40-26(3,4)24(37)38/h5-7,10,17,22H,8-9H2,1-4H3,(H4-,27,28,29,33,35,36,37,38)/t17?,22-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 614.66 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,4-dimethylfuro[2,3-b]pyridin-7-ium-7-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88679718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).