(6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H26ClN5O8S3 — CID 88644627

About (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88644627) has the molecular formula C20H26ClN5O8S3 and a molecular weight of 596.11 g/mol. Its IUPAC name is (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88644627
• Molecular Formula: C20H26ClN5O8S3
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.06
• IUPAC Name: (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(NOCC(=O)OC(C)(C)C)c3nc(NC=O)sc3Cl)C(=O)N2C1
• InChI: InChI=1S/C20H26ClN5O8S3/c1-19(2,3)34-9(28)5-33-25-11(10-13(21)37-18(24-10)22-8-27)14(29)23-12-15(30)26-6-20(35-4,17(31)32)7-36-16(12)26/h8,11-12,16,25H,5-7H2,1-4H3,(H,23,29)(H,31,32)(H,22,24,27)/t11?,12?,16-,20?/m1/s1
• InChIKey: NKZOROMSEXNYFV-LSMYBIAYSA-N
• XLogP: 0.86
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88644627) is (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(NOCC(=O)OC(C)(C)C)c3nc(NC=O)sc3Cl)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is NKZOROMSEXNYFV-LSMYBIAYSA-N. The full InChI is InChI=1S/C20H26ClN5O8S3/c1-19(2,3)34-9(28)5-33-25-11(10-13(21)37-18(24-10)22-8-27)14(29)23-12-15(30)26-6-20(35-4,17(31)32)7-36-16(12)26/h8,11-12,16,25H,5-7H2,1-4H3,(H,23,29)(H,31,32)(H,22,24,27)/t11?,12?,16-,20?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 596.11 g/mol, XLogP of 0.86, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88644627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).