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

C36H37ClN5O9S2+ — CID 172986664

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172986664) has the molecular formula C36H37ClN5O9S2+ and a molecular weight of 783.30 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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172986664
• Molecular Formula: C36H37ClN5O9S2+
• Molecular Weight: 783.30 g/mol
• Exact Mass: 782.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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=Cc3ccc(C[N+]4(C)CCc5cc(O)c(O)c(Cl)c5C4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C36H36ClN5O9S2/c1-36(2,34(49)50)51-40-28(24-17-53-35(38)39-24)25(43)13-22-31(46)41-29(33(47)48)21(16-52-32(22)41)9-8-18-4-6-19(7-5-18)14-42(3)11-10-20-12-26(44)30(45)27(37)23(20)15-42/h4-9,12,17,22,32H,10-11,13-16H2,1-3H3,(H5-,38,39,40,43,44,45,47,48,49,50)/p+1/t22-,32-,42?/m1/s1
• InChIKey: ACZDWJZNGQUFNE-GFYWSPFRSA-O
• XLogP: 4.62
• TPSA: 212.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.30
LogP ≤ 5	4.62
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172986664) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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=Cc3ccc(C[N+]4(C)CCc5cc(O)c(O)c(Cl)c5C4)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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ACZDWJZNGQUFNE-GFYWSPFRSA-O. The full InChI is InChI=1S/C36H36ClN5O9S2/c1-36(2,34(49)50)51-40-28(24-17-53-35(38)39-24)25(43)13-22-31(46)41-29(33(47)48)21(16-52-32(22)41)9-8-18-4-6-19(7-5-18)14-42(3)11-10-20-12-26(44)30(45)27(37)23(20)15-42/h4-9,12,17,22,32H,10-11,13-16H2,1-3H3,(H5-,38,39,40,43,44,45,47,48,49,50)/p+1/t22-,32-,42?/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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 783.30 g/mol, XLogP of 4.62, 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-[2-[4-[(8-chloro-6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172986664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).