(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H23N7O6S — CID 173320597

About (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173320597) has the molecular formula C24H23N7O6S and a molecular weight of 537.56 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173320597
• Molecular Formula: C24H23N7O6S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.14
• IUPAC Name: (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1ccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)C(=NO)c5csc(N)n5)[C@H]4CC3)C2=O)cc1
• InChI: InChI=1S/C24H23N7O6S/c1-29-7-5-14(6-8-29)30-9-4-13(21(30)33)10-12-2-3-16-18(22(34)31(16)19(12)23(35)36)27-20(32)17(28-37)15-11-38-24(25)26-15/h5-8,10-11,16,18H,2-4,9H2,1H3,(H4-,25,26,27,32,35,36,37)/t16-,18+/m1/s1
• InChIKey: UBEACTUYAMRHFD-AEFFLSMTSA-N
• XLogP: -1.42
• TPSA: 185.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173320597) is (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1ccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)C(=NO)c5csc(N)n5)[C@H]4CC3)C2=O)cc1.

What is the InChIKey of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UBEACTUYAMRHFD-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H23N7O6S/c1-29-7-5-14(6-8-29)30-9-4-13(21(30)33)10-12-2-3-16-18(22(34)31(16)19(12)23(35)36)27-20(32)17(28-37)15-11-38-24(25)26-15/h5-8,10-11,16,18H,2-4,9H2,1H3,(H4-,25,26,27,32,35,36,37)/t16-,18+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 537.56 g/mol, XLogP of -1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(1-methylpyridin-1-ium-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173320597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).