(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N7O5S3+ — CID 177383507

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 177383507) has the molecular formula C22H26N7O5S3+ and a molecular weight of 564.70 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 177383507
• Molecular Formula: C22H26N7O5S3+
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.12
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CN(C)c3scc(C)[n+]3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H25N7O5S3/c1-5-6-34-26-14(13-10-36-21(23)24-13)17(30)25-15-18(31)29-16(20(32)33)12(9-35-19(15)29)7-27(3)22-28(4)11(2)8-37-22/h5,8,10,15,19H,1,6-7,9H2,2-4H3,(H3-,23,24,25,30,32,33)/p+1/b26-14+/t15?,19-/m1/s1
• InChIKey: UNAROBGOCCUAKK-FECLVGRFSA-O
• XLogP: 0.70
• TPSA: 154.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', '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)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 177383507) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CN(C)c3scc(C)[n+]3C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UNAROBGOCCUAKK-FECLVGRFSA-O. The full InChI is InChI=1S/C22H25N7O5S3/c1-5-6-34-26-14(13-10-36-21(23)24-13)17(30)25-15-18(31)29-16(20(32)33)12(9-35-19(15)29)7-27(3)22-28(4)11(2)8-37-22/h5,8,10,15,19H,1,6-7,9H2,2-4H3,(H3-,23,24,25,30,32,33)/p+1/b26-14+/t15?,19-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 564.70 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-methylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 177383507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).