(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24N7O9S3+ — CID 139879613

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139879613) has the molecular formula C24H24N7O9S3+ and a molecular weight of 650.70 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139879613
• Molecular Formula: C24H24N7O9S3+
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)c1n2ccsc2c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C24H23N7O9S3/c1-3-39-23(38)18-29(7-13-30(18)4-5-41-13)6-11-8-42-20-15(19(33)31(20)16(11)22(36)37)27-17(32)14(12-9-43-24(25)26-12)28-40-10(2)21(34)35/h4-5,7,9-10,15,20H,3,6,8H2,1-2H3,(H4-,25,26,27,32,34,35,36,37)/p+1/b28-14-/t10-,15+,20+/m0/s1
• InChIKey: GTNYDDHCFQQTTF-PWPOMKNTSA-O
• XLogP: 0.14
• TPSA: 219.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139879613) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)c1n2ccsc2c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GTNYDDHCFQQTTF-PWPOMKNTSA-O. The full InChI is InChI=1S/C24H23N7O9S3/c1-3-39-23(38)18-29(7-13-30(18)4-5-41-13)6-11-8-42-20-15(19(33)31(20)16(11)22(36)37)27-17(32)14(12-9-43-24(25)26-12)28-40-10(2)21(34)35/h4-5,7,9-10,15,20H,3,6,8H2,1-2H3,(H4-,25,26,27,32,34,35,36,37)/p+1/b28-14-/t10-,15+,20+/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 650.70 g/mol, XLogP of 0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-ethoxycarbonylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139879613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).