(6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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

C48H47FN7O7S4+ — CID 57157260

IUPAC(6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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
SMILESCC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc4c[n+](CCF)ccc4s3)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C48H46FN7O7S4/c1-46(2,3)62-43(61)47(4,5)63-54-36(34-28-65-44(50-34)53-48(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32)39(57)52-37-40(58)56-38(42(59)60)29(26-64-41(37)56)27-66-45-51-33-25-55(24-22-49)23-21-35(33)67-45/h6-21,23,25,28,37,41H,22,24,26-27H2,1-5H3,(H2-,50,52,53,57,59,60)/p+1/t37?,41-/m0/s1
InChIKeyONEAHCFOIKAAHZ-ZWHSRKQRSA-O
MW981.21 g/mol
LogP7.79
Rot. Bonds17

About (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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

(6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 57157260) has the molecular formula C48H47FN7O7S4+ and a molecular weight of 981.21 g/mol. Its IUPAC name is (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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(6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 CID57157260
Molecular FormulaC48H47FN7O7S4+
Molecular Weight981.21 g/mol
Exact Mass980.24
IUPAC Name(6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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
SMILESCC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc4c[n+](CCF)ccc4s3)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C48H46FN7O7S4/c1-46(2,3)62-43(61)47(4,5)63-54-36(34-28-65-44(50-34)53-48(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32)39(57)52-37-40(58)56-38(42(59)60)29(26-64-41(37)56)27-66-45-51-33-25-55(24-22-49)23-21-35(33)67-45/h6-21,23,25,28,37,41H,22,24,26-27H2,1-5H3,(H2-,50,52,53,57,59,60)/p+1/t37?,41-/m0/s1
InChIKeyONEAHCFOIKAAHZ-ZWHSRKQRSA-O
XLogP7.79
TPSA176.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.21
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265306
(6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-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 iodide
CID 88651928
(6R)-3-(chloromethyl)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 172973039
benzhydryl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88676435
tert-butyl (6R)-3-(iodomethyl)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15611021
(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88652082
(6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57185550
(6R,7R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88651645
tert-butyl 2-[(Z)-[2-[[(6R,7R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate
CID 88770074
benzhydryl (6S)-3-acetylsulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54341846
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-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 15166627
(6R,7R)-3-(iodomethyl)-7-[[2-methoxyimino-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 57070927

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 57157260) is (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc4c[n+](CCF)ccc4s3)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 ONEAHCFOIKAAHZ-ZWHSRKQRSA-O. The full InChI is InChI=1S/C48H46FN7O7S4/c1-46(2,3)62-43(61)47(4,5)63-54-36(34-28-65-44(50-34)53-48(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32)39(57)52-37-40(58)56-38(42(59)60)29(26-64-41(37)56)27-66-45-51-33-25-55(24-22-49)23-21-35(33)67-45/h6-21,23,25,28,37,41H,22,24,26-27H2,1-5H3,(H2-,50,52,53,57,59,60)/p+1/t37?,41-/m0/s1.
What are the key properties of (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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?
(6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 981.21 g/mol, XLogP of 7.79, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[5-(2-fluoroethyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl]sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-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 57157260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).