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

C21H20ClN6O6S2+ — CID 89084692

About (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 89084692) has the molecular formula C21H20ClN6O6S2+ and a molecular weight of 552.01 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 89084692
• Molecular Formula: C21H20ClN6O6S2+
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.06
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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+]3ccccc3)CSC12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C21H19ClN6O6S2/c1-10(20(32)33)34-26-14(13-16(22)36-21(23)25-13)17(30)24-15-18(31)28-12(8-29)11(9-35-19(15)28)7-27-5-3-2-4-6-27/h2-6,8,10,15,19H,7,9H2,1H3,(H3-,23,24,25,30,32,33)/p+1/b26-14-/t10-,15?,19?/m0/s1
• InChIKey: JGIRLHKYZPVDDB-RTCMLADYSA-O
• XLogP: 0.41
• TPSA: 168.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 89084692) is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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+]3ccccc3)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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is JGIRLHKYZPVDDB-RTCMLADYSA-O. The full InChI is InChI=1S/C21H19ClN6O6S2/c1-10(20(32)33)34-26-14(13-16(22)36-21(23)25-13)17(30)24-15-18(31)28-12(8-29)11(9-35-19(15)28)7-27-5-3-2-4-6-27/h2-6,8,10,15,19H,7,9H2,1H3,(H3-,23,24,25,30,32,33)/p+1/b26-14-/t10-,15?,19?/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 552.01 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[2-formyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 89084692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).