3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C48H42N6O10S5 — CID 10102899

About 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10102899) has the molecular formula C48H42N6O10S5 and a molecular weight of 1023.23 g/mol. Its IUPAC name is 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10102899
• Molecular Formula: C48H42N6O10S5
• Molecular Weight: 1023.23 g/mol
• Exact Mass: 1022.16
• IUPAC Name: 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3s[nH]c(=O)c3C(=O)O)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)Sc1ccccc1
• InChI: InChI=1S/C48H42N6O10S5/c1-47(2,3)63-43(62)44(68-31-22-14-7-15-23-31)64-52-34(32-26-67-46(49-32)51-48(28-16-8-4-9-17-28,29-18-10-5-11-19-29)30-20-12-6-13-21-30)38(56)50-35-39(57)54-36(42(60)61)27(24-65-40(35)54)25-66-45-33(41(58)59)37(55)53-69-45/h4-23,26,35,40,44H,24-25H2,1-3H3,(H,49,51)(H,50,56)(H,53,55)(H,58,59)(H,60,61)/b52-34-
• InChIKey: LNDXHBSFNIRCBN-WUXYMHFGSA-N
• XLogP: 7.71
• TPSA: 229.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.23
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10102899) is 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)C(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3s[nH]c(=O)c3C(=O)O)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)Sc1ccccc1.

What is the InChIKey of 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LNDXHBSFNIRCBN-WUXYMHFGSA-N. The full InChI is InChI=1S/C48H42N6O10S5/c1-47(2,3)63-43(62)44(68-31-22-14-7-15-23-31)64-52-34(32-26-67-46(49-32)51-48(28-16-8-4-9-17-28,29-18-10-5-11-19-29)30-20-12-6-13-21-30)38(56)50-35-39(57)54-36(42(60)61)27(24-65-40(35)54)25-66-45-33(41(58)59)37(55)53-69-45/h4-23,26,35,40,44H,24-25H2,1-3H3,(H,49,51)(H,50,56)(H,53,55)(H,58,59)(H,60,61)/b52-34-.

What are the key properties of 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1023.23 g/mol, XLogP of 7.71, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10102899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).