7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H29ClN7O8S2+ — CID 90722781

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90722781) has the molecular formula C24H29ClN7O8S2+ and a molecular weight of 643.12 g/mol. Its IUPAC name is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90722781
• Molecular Formula: C24H29ClN7O8S2+
• Molecular Weight: 643.12 g/mol
• Exact Mass: 642.12
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C24H28ClN7O8S2/c1-10(20(35)36)40-30-13(12-16(25)42-23(27)29-12)17(33)28-14-18(34)31-15(21(37)38)11(9-41-19(14)31)8-32-5-2-24(3-6-32,4-7-32)22(26)39/h10,14,19H,2-9H2,1H3,(H6-,26,27,28,29,33,35,36,37,38,39)/p+1/t10-,14?,19?,24?,32?/m0/s1
• InChIKey: JSQOPSWUTSLLBZ-APDUGGFNSA-O
• XLogP: -0.20
• TPSA: 227.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.12
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	5
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90722781) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JSQOPSWUTSLLBZ-APDUGGFNSA-O. The full InChI is InChI=1S/C24H28ClN7O8S2/c1-10(20(35)36)40-30-13(12-16(25)42-23(27)29-12)17(33)28-14-18(34)31-15(21(37)38)11(9-41-19(14)31)8-32-5-2-24(3-6-32,4-7-32)22(26)39/h10,14,19H,2-9H2,1H3,(H6-,26,27,28,29,33,35,36,37,38,39)/p+1/t10-,14?,19?,24?,32?/m0/s1.

What are the key properties of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 643.12 g/mol, XLogP of -0.20, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90722781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).