(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C23H23ClN9O6S2+ — CID 89084703

About (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 89084703) has the molecular formula C23H23ClN9O6S2+ and a molecular weight of 621.08 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 89084703
• Molecular Formula: C23H23ClN9O6S2+
• Molecular Weight: 621.08 g/mol
• Exact Mass: 620.09
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[C@H](O/N=C(\C(=O)NC1C(=O)N2C(C=O)=C(C[n+]3ccc4nc(N)n(C)c4c3)CSC12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C23H22ClN9O6S2/c1-9(21(37)38)39-30-15(14-17(24)41-23(26)29-14)18(35)28-16-19(36)33-13(7-34)10(8-40-20(16)33)5-32-4-3-11-12(6-32)31(2)22(25)27-11/h3-4,6-7,9,16,20,25H,5,8H2,1-2H3,(H4,26,28,29,35,37,38)/p+1/b30-15-/t9-,16?,20?/m0/s1
• InChIKey: MKSMIXHJAHELAC-ZLXGITKCSA-O
• XLogP: -0.12
• TPSA: 212.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 89084703) is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is C[C@H](O/N=C(\C(=O)NC1C(=O)N2C(C=O)=C(C[n+]3ccc4nc(N)n(C)c4c3)CSC12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is MKSMIXHJAHELAC-ZLXGITKCSA-O. The full InChI is InChI=1S/C23H22ClN9O6S2/c1-9(21(37)38)39-30-15(14-17(24)41-23(26)29-14)18(35)28-16-19(36)33-13(7-34)10(8-40-20(16)33)5-32-4-3-11-12(6-32)31(2)22(25)27-11/h3-4,6-7,9,16,20,25H,5,8H2,1-2H3,(H4,26,28,29,35,37,38)/p+1/b30-15-/t9-,16?,20?/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 621.08 g/mol, XLogP of -0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[3-[(2-amino-3-methylimidazo[4,5-c]pyridin-5-ium-5-yl)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 89084703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).