(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H36Cl3N6O9S2+ — CID 172919195

About (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172919195) has the molecular formula C32H36Cl3N6O9S2+ and a molecular weight of 819.17 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-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-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172919195
• Molecular Formula: C32H36Cl3N6O9S2+
• Molecular Weight: 819.17 g/mol
• Exact Mass: 817.10
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1c(Cl)cc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](CC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCCC2)c(Cl)c1O
• InChI: InChI=1S/C32H35Cl3N6O9S2/c1-14-19(33)10-17(21(34)25(14)43)27(44)37-6-9-41(7-4-3-5-8-41)12-16-13-51-29-18(28(45)40(29)24(16)31(48)49)11-20(42)22(39-50-15(2)30(46)47)23-26(35)52-32(36)38-23/h10,15,18,29H,3-9,11-13H2,1-2H3,(H5-,36,37,38,43,44,46,47,48,49)/p+1/b39-22+/t15-,18+,29+/m0/s1
• InChIKey: VDPPVULQYMRVPE-OPRWHQFCSA-O
• XLogP: 4.15
• TPSA: 221.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.17
LogP ≤ 5	4.15
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-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-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172919195) is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-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-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-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-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1c(Cl)cc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](CC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCCC2)c(Cl)c1O.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VDPPVULQYMRVPE-OPRWHQFCSA-O. The full InChI is InChI=1S/C32H35Cl3N6O9S2/c1-14-19(33)10-17(21(34)25(14)43)27(44)37-6-9-41(7-4-3-5-8-41)12-16-13-51-29-18(28(45)40(29)24(16)31(48)49)11-20(42)22(39-50-15(2)30(46)47)23-26(35)52-32(36)38-23/h10,15,18,29H,3-9,11-13H2,1-2H3,(H5-,36,37,38,43,44,46,47,48,49)/p+1/b39-22+/t15-,18+,29+/m0/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 819.17 g/mol, XLogP of 4.15, 14 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-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172919195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).