(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H27N8O5S2+ — CID 54102220

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54102220) has the molecular formula C22H27N8O5S2+ and a molecular weight of 547.64 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54102220
• Molecular Formula: C22H27N8O5S2+
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.15
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(NCC)c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H26N8O5S2/c1-3-7-35-28-15(13-11-37-22(23)26-13)18(31)27-16-19(32)30-17(21(33)34)12(10-36-20(16)30)8-29-6-5-25-14(9-29)24-4-2/h5-6,9,11,16,20H,3-4,7-8,10H2,1-2H3,(H4-,23,24,25,26,27,31,33,34)/p+1/t16?,20-/m0/s1
• InChIKey: NBHBWYHVBMKNRF-FZCLLLDFSA-O
• XLogP: 0.41
• TPSA: 176.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54102220) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(NCC)c3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NBHBWYHVBMKNRF-FZCLLLDFSA-O. The full InChI is InChI=1S/C22H26N8O5S2/c1-3-7-35-28-15(13-11-37-22(23)26-13)18(31)27-16-19(32)30-17(21(33)34)12(10-36-20(16)30)8-29-6-5-25-14(9-29)24-4-2/h5-6,9,11,16,20H,3-4,7-8,10H2,1-2H3,(H4-,23,24,25,26,27,31,33,34)/p+1/t16?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-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 547.64 g/mol, XLogP of 0.41, 11 rotatable bonds, 4 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-propoxyiminoacetyl]amino]-3-[[3-(ethylamino)pyrazin-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 54102220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).