ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate

C35H45ClN4O7S2 — CID 175121133

IUPACethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCCOC)c2nsc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H45ClN4O7S2/c1-7-10-15-31-37-33(36)32(35(41)47-9-3)39(31)21-26-16-17-28(27(20-26)22-45-8-2)29-13-11-12-14-30(29)49(42,43)40(23-46-19-18-44-6)34-24(4)25(5)48-38-34/h11-14,16-17,20H,7-10,15,18-19,21-23H2,1-6H3
InChIKeyQMSZOXFSKLNSBD-UHFFFAOYSA-N
MW733.35 g/mol
LogP7.20
Rot. Bonds19

About ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate

ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 175121133) has the molecular formula C35H45ClN4O7S2 and a molecular weight of 733.35 g/mol. Its IUPAC name is ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate
PubChem CID175121133
Molecular FormulaC35H45ClN4O7S2
Molecular Weight733.35 g/mol
Exact Mass732.24
IUPAC Nameethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCCOC)c2nsc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H45ClN4O7S2/c1-7-10-15-31-37-33(36)32(35(41)47-9-3)39(31)21-26-16-17-28(27(20-26)22-45-8-2)29-13-11-12-14-30(29)49(42,43)40(23-46-19-18-44-6)34-24(4)25(5)48-38-34/h11-14,16-17,20H,7-10,15,18-19,21-23H2,1-6H3
InChIKeyQMSZOXFSKLNSBD-UHFFFAOYSA-N
XLogP7.20
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.35
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)benzoate
CID 167442621
ethyl 3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-ethylphenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate
CID 22574960
2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353612
2-[4-[[2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353584
2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353546
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(2-fluoroethoxymethyl)-4-(hydroxymethyl)phenyl]-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574824
2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 44552741
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate
CID 67941323
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
CID 19091497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate (CID 175121133) is ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCCOC)c2nsc(C)c2C)c(COCC)c1.
What is the InChIKey of ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is QMSZOXFSKLNSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN4O7S2/c1-7-10-15-31-37-33(36)32(35(41)47-9-3)39(31)21-26-16-17-28(27(20-26)22-45-8-2)29-13-11-12-14-30(29)49(42,43)40(23-46-19-18-44-6)34-24(4)25(5)48-38-34/h11-14,16-17,20H,7-10,15,18-19,21-23H2,1-6H3.
What are the key properties of ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 733.35 g/mol, XLogP of 7.20, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 175121133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).