(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H30N5O9S2+ — CID 172944314

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172944314) has the molecular formula C31H30N5O9S2+ and a molecular weight of 680.74 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172944314
• Molecular Formula: C31H30N5O9S2+
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.15
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3ccc(C[n+]4ccc(O)c(O)c4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C31H29N5O9S2/c1-31(2,29(43)44)45-34-24(20-15-47-30(32)33-20)22(38)11-19-26(40)36-25(28(41)42)18(14-46-27(19)36)8-7-16-3-5-17(6-4-16)12-35-10-9-21(37)23(39)13-35/h3-10,13,15,19,27H,11-12,14H2,1-2H3,(H5,32,33,39,41,42,43,44)/p+1/b8-7-,34-24-/t19-,27-/m1/s1
• InChIKey: DOUZHDSVGRUSAE-AHCYEUGDSA-O
• XLogP: 2.60
• TPSA: 216.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172944314) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3ccc(C[n+]4ccc(O)c(O)c4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DOUZHDSVGRUSAE-AHCYEUGDSA-O. The full InChI is InChI=1S/C31H29N5O9S2/c1-31(2,29(43)44)45-34-24(20-15-47-30(32)33-20)22(38)11-19-26(40)36-25(28(41)42)18(14-46-27(19)36)8-7-16-3-5-17(6-4-16)12-35-10-9-21(37)23(39)13-35/h3-10,13,15,19,27H,11-12,14H2,1-2H3,(H5,32,33,39,41,42,43,44)/p+1/b8-7-,34-24-/t19-,27-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 680.74 g/mol, XLogP of 2.60, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(Z)-2-[4-[(3,4-dihydroxypyridin-1-ium-1-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172944314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).