5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium

C67H83N7O11S5 — CID 10351487

IUPAC5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(COC(=O)C2=C(CSc3s[nH]c(=O)c3C(=O)[O-])CSC3C(NC(=O)/C(=N\OC(SC)C(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C51H48N6O11S5.C16H36N/c1-50(2,3)67-46(64)47(69-5)68-55-37(35-28-72-49(52-35)54-51(31-15-9-6-10-16-31,32-17-11-7-12-18-32)33-19-13-8-14-20-33)41(59)53-38-42(60)57-39(45(63)66-25-29-21-23-34(65-4)24-22-29)30(26-70-43(38)57)27-71-48-36(44(61)62)40(58)56-73-48;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-24,28,38,43,47H,25-27H2,1-5H3,(H,52,54)(H,53,59)(H,56,58)(H,61,62);5-16H2,1-4H3/q;+1/p-1/b55-37-;
InChIKeyZEDOLSVKZJKOMM-LKLYBAAXSA-M
MW1322.77 g/mol
LogP11.61
Rot. Bonds32

About 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium

5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium (PubChem CID 10351487) has the molecular formula C67H83N7O11S5 and a molecular weight of 1322.77 g/mol. Its IUPAC name is 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium.

Molecular Properties

Compound Name5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium
PubChem CID10351487
Molecular FormulaC67H83N7O11S5
Molecular Weight1322.77 g/mol
Exact Mass1321.48
IUPAC Name5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(COC(=O)C2=C(CSc3s[nH]c(=O)c3C(=O)[O-])CSC3C(NC(=O)/C(=N\OC(SC)C(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C51H48N6O11S5.C16H36N/c1-50(2,3)67-46(64)47(69-5)68-55-37(35-28-72-49(52-35)54-51(31-15-9-6-10-16-31,32-17-11-7-12-18-32)33-19-13-8-14-20-33)41(59)53-38-42(60)57-39(45(63)66-25-29-21-23-34(65-4)24-22-29)30(26-70-43(38)57)27-71-48-36(44(61)62)40(58)56-73-48;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-24,28,38,43,47H,25-27H2,1-5H3,(H,52,54)(H,53,59)(H,56,58)(H,61,62);5-16H2,1-4H3/q;+1/p-1/b55-37-;
InChIKeyZEDOLSVKZJKOMM-LKLYBAAXSA-M
XLogP11.61
TPSA230.74 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.77
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium with MolForge

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Related Compounds

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
(6S,7R)-3-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanylmethyl]-7-[[2-[(1R)-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 57010208
(4-methoxyphenyl)methyl (6R)-7-[[(2E)-2-[(2S)-1-benzhydryloxy-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131719186
(4-methoxyphenyl)methyl 3-[(4,6-diamino-1-ethylpyrimidin-1-ium-2-yl)sulfanylmethyl]-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 10057016
(4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-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-carboxylate
CID 139602963
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131718054
(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54422805
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10486147
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(3-methylbenzotriazol-3-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10373806
(4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-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-carboxylate
CID 10079709
benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-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]oxyacetate
CID 131715889
(4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54060147

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium?
The IUPAC name of 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium (CID 10351487) is 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium.
What is the SMILES notation for 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium?
The canonical SMILES for 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(COC(=O)C2=C(CSc3s[nH]c(=O)c3C(=O)[O-])CSC3C(NC(=O)/C(=N\OC(SC)C(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.
What is the InChIKey of 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium?
The InChIKey is ZEDOLSVKZJKOMM-LKLYBAAXSA-M. The full InChI is InChI=1S/C51H48N6O11S5.C16H36N/c1-50(2,3)67-46(64)47(69-5)68-55-37(35-28-72-49(52-35)54-51(31-15-9-6-10-16-31,32-17-11-7-12-18-32)33-19-13-8-14-20-33)41(59)53-38-42(60)57-39(45(63)66-25-29-21-23-34(65-4)24-22-29)30(26-70-43(38)57)27-71-48-36(44(61)62)40(58)56-73-48;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-24,28,38,43,47H,25-27H2,1-5H3,(H,52,54)(H,53,59)(H,56,58)(H,61,62);5-16H2,1-4H3/q;+1/p-1/b55-37-;.
What are the key properties of 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium?
5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium has a molecular weight of 1322.77 g/mol, XLogP of 11.61, 32 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-methoxyphenyl)methoxycarbonyl]-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-3-oxo-1,2-thiazole-4-carboxylate;tetrabutylazanium is sourced from PubChem (CID 10351487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).