(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H31ClN6O6S2 — CID 172942974

About (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172942974) has the molecular formula C31H31ClN6O6S2 and a molecular weight of 683.21 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172942974
• Molecular Formula: C31H31ClN6O6S2
• Molecular Weight: 683.21 g/mol
• Exact Mass: 682.14
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCc1ccc(C(=O)NCc2cc[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](CC(=O)/C(=N\OC)c5nc(N)sc5Cl)[C@H]4SC3)cc2)cc1
• InChI: InChI=1S/C31H31ClN6O6S2/c1-3-4-17-5-7-19(8-6-17)27(40)34-14-18-9-11-37(12-10-18)15-20-16-45-29-21(28(41)38(29)25(20)30(42)43)13-22(39)23(36-44-2)24-26(32)46-31(33)35-24/h5-12,21,29H,3-4,13-16H2,1-2H3,(H3-,33,34,35,40,42,43)/b36-23+/t21-,29-/m1/s1
• InChIKey: WYMWNPZUESCZRC-CFLLIGIISA-N
• XLogP: 2.09
• TPSA: 170.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.21
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172942974) is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCc1ccc(C(=O)NCc2cc[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](CC(=O)/C(=N\OC)c5nc(N)sc5Cl)[C@H]4SC3)cc2)cc1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WYMWNPZUESCZRC-CFLLIGIISA-N. The full InChI is InChI=1S/C31H31ClN6O6S2/c1-3-4-17-5-7-19(8-6-17)27(40)34-14-18-9-11-37(12-10-18)15-20-16-45-29-21(28(41)38(29)25(20)30(42)43)13-22(39)23(36-44-2)24-26(32)46-31(33)35-24/h5-12,21,29H,3-4,13-16H2,1-2H3,(H3-,33,34,35,40,42,43)/b36-23+/t21-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 683.21 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxyimino-2-oxopropyl]-8-oxo-3-[[4-[[(4-propylbenzoyl)amino]methyl]pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172942974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).