(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H24N8O5S2 — CID 88647438

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88647438) has the molecular formula C23H24N8O5S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88647438
• Molecular Formula: C23H24N8O5S2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.13
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(C)[n+]3ccc4nc(C)[nH]c4c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H24N8O5S2/c1-4-36-29-16(15-9-38-23(24)27-15)19(32)28-17-20(33)31-18(22(34)35)12(8-37-21(17)31)10(2)30-6-5-13-14(7-30)26-11(3)25-13/h5-7,9-10,17,21H,4,8H2,1-3H3,(H4,24,27,28,32,34,35)/t10?,17?,21-/m0/s1
• InChIKey: ADPPFZSFBPAAKT-RTHLTBCASA-N
• XLogP: -0.40
• TPSA: 182.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88647438) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(C)[n+]3ccc4nc(C)[nH]c4c3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ADPPFZSFBPAAKT-RTHLTBCASA-N. The full InChI is InChI=1S/C23H24N8O5S2/c1-4-36-29-16(15-9-38-23(24)27-15)19(32)28-17-20(33)31-18(22(34)35)12(8-37-21(17)31)10(2)30-6-5-13-14(7-30)26-11(3)25-13/h5-7,9-10,17,21H,4,8H2,1-3H3,(H4,24,27,28,32,34,35)/t10?,17?,21-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 556.63 g/mol, XLogP of -0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[1-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88647438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).