benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate

C33H36N4O6S — CID 58746496

IUPACbenzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCOc1ccc(-c2cnc(C(Cc3ccc(C4CC(=O)N(C(C)(C)C)S4(=O)=O)cc3)NC(=O)OCc3ccccc3)[nH]2)cc1
InChIInChI=1S/C33H36N4O6S/c1-33(2,3)37-30(38)19-29(44(37,40)41)25-12-10-22(11-13-25)18-27(36-32(39)43-21-23-8-6-5-7-9-23)31-34-20-28(35-31)24-14-16-26(42-4)17-15-24/h5-17,20,27,29H,18-19,21H2,1-4H3,(H,34,35)(H,36,39)
InChIKeySISBXIZCSJYGOP-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.70
Rot. Bonds9

About benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate

benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 58746496) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID58746496
Molecular FormulaC33H36N4O6S
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC Namebenzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCOc1ccc(-c2cnc(C(Cc3ccc(C4CC(=O)N(C(C)(C)C)S4(=O)=O)cc3)NC(=O)OCc3ccccc3)[nH]2)cc1
InChIInChI=1S/C33H36N4O6S/c1-33(2,3)37-30(38)19-29(44(37,40)41)25-12-10-22(11-13-25)18-27(36-32(39)43-21-23-8-6-5-7-9-23)31-34-20-28(35-31)24-14-16-26(42-4)17-15-24/h5-17,20,27,29H,18-19,21H2,1-4H3,(H,34,35)(H,36,39)
InChIKeySISBXIZCSJYGOP-UHFFFAOYSA-N
XLogP5.70
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
CID 87906900
9H-fluoren-1-ylmethyl N-[1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 57237977
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 66938539
benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
CID 147700439
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878799
benzyl N-[2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10270952
benzyl N-[(1R)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 10576904

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate (CID 58746496) is benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate is COc1ccc(-c2cnc(C(Cc3ccc(C4CC(=O)N(C(C)(C)C)S4(=O)=O)cc3)NC(=O)OCc3ccccc3)[nH]2)cc1.
What is the InChIKey of benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is SISBXIZCSJYGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-33(2,3)37-30(38)19-29(44(37,40)41)25-12-10-22(11-13-25)18-27(36-32(39)43-21-23-8-6-5-7-9-23)31-34-20-28(35-31)24-14-16-26(42-4)17-15-24/h5-17,20,27,29H,18-19,21H2,1-4H3,(H,34,35)(H,36,39).
What are the key properties of benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 616.74 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 58746496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).