(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24ClN10O5S3+ — CID 129204253

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 129204253) has the molecular formula C25H24ClN10O5S3+ and a molecular weight of 676.19 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 129204253
• Molecular Formula: C25H24ClN10O5S3+
• Molecular Weight: 676.19 g/mol
• Exact Mass: 675.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1csc(C[n+]2ccn3c2ccn3CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4nc(N)sc4Cl)[C@H]3SC2)c1
• InChI: InChI=1S/C25H23ClN10O5S3/c1-41-32-16(15-19(26)44-25(29)31-15)21(37)30-17-22(38)36-18(24(39)40)12(10-43-23(17)36)7-34-3-2-14-33(4-5-35(14)34)8-13-6-11(9-42-13)20(27)28/h2-6,9,17,23H,7-8,10H2,1H3,(H6-,27,28,29,30,31,37,39,40)/p+1/b32-16-/t17-,23-/m1/s1
• InChIKey: XTZFJIRCBJZURE-CEWHVJGHSA-O
• XLogP: 0.90
• TPSA: 210.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.19
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 129204253) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)c1csc(C[n+]2ccn3c2ccn3CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4nc(N)sc4Cl)[C@H]3SC2)c1.

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

The InChIKey is XTZFJIRCBJZURE-CEWHVJGHSA-O. The full InChI is InChI=1S/C25H23ClN10O5S3/c1-41-32-16(15-19(26)44-25(29)31-15)21(37)30-17-22(38)36-18(24(39)40)12(10-43-23(17)36)7-34-3-2-14-33(4-5-35(14)34)8-13-6-11(9-42-13)20(27)28/h2-6,9,17,23H,7-8,10H2,1H3,(H6-,27,28,29,30,31,37,39,40)/p+1/b32-16-/t17-,23-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 676.19 g/mol, XLogP of 0.90, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoylthiophen-2-yl)methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 129204253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).