(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]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

C30H30ClN10O5S2+ — CID 129204799

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]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-(N'-cyclopropylcarbamimidoyl)phenyl]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 129204799) has the molecular formula C30H30ClN10O5S2+ and a molecular weight of 710.22 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-(N'-cyclopropylcarbamimidoyl)phenyl]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-(N'-cyclopropylcarbamimidoyl)phenyl]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: 129204799
• Molecular Formula: C30H30ClN10O5S2+
• Molecular Weight: 710.22 g/mol
• Exact Mass: 709.15
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]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: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc4n3cc[n+]4Cc3ccc(/C(N)=N/C4CC4)cc3)CS[C@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C30H29ClN10O5S2/c1-46-37-21(20-24(31)48-30(33)36-20)26(42)35-22-27(43)41-23(29(44)45)17(14-47-28(22)41)13-39-9-8-19-38(10-11-40(19)39)12-15-2-4-16(5-3-15)25(32)34-18-6-7-18/h2-5,8-11,18,22,28H,6-7,12-14H2,1H3,(H5-,32,33,34,35,36,42,44,45)/p+1/b37-21-/t22-,28-/m1/s1
• InChIKey: QLGJISUSLMNZRV-AZYKQBKXSA-O
• XLogP: 1.43
• TPSA: 198.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.22
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(N'-cyclopropylcarbamimidoyl)phenyl]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-(N'-cyclopropylcarbamimidoyl)phenyl]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 129204799) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]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-(N'-cyclopropylcarbamimidoyl)phenyl]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-(N'-cyclopropylcarbamimidoyl)phenyl]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 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc4n3cc[n+]4Cc3ccc(/C(N)=N/C4CC4)cc3)CS[C@H]12)c1nc(N)sc1Cl.

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-(N'-cyclopropylcarbamimidoyl)phenyl]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 QLGJISUSLMNZRV-AZYKQBKXSA-O. The full InChI is InChI=1S/C30H29ClN10O5S2/c1-46-37-21(20-24(31)48-30(33)36-20)26(42)35-22-27(43)41-23(29(44)45)17(14-47-28(22)41)13-39-9-8-19-38(10-11-40(19)39)12-15-2-4-16(5-3-15)25(32)34-18-6-7-18/h2-5,8-11,18,22,28H,6-7,12-14H2,1H3,(H5-,32,33,34,35,36,42,44,45)/p+1/b37-21-/t22-,28-/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-(N'-cyclopropylcarbamimidoyl)phenyl]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-(N'-cyclopropylcarbamimidoyl)phenyl]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 710.22 g/mol, XLogP of 1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-(N'-cyclopropylcarbamimidoyl)phenyl]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 129204799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).