methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate

C27H26N2O4S2 — CID 91605401

IUPACmethyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)N(CC)c2cnc(-c3ccccc3-c3ccccc3)s2)cc1C(=O)OC
InChIInChI=1S/C27H26N2O4S2/c1-4-19-15-16-21(17-24(19)27(30)33-3)35(31,32)29(5-2)25-18-28-26(34-25)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3
InChIKeyOLFDEGYAHHWXSX-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.04
Rot. Bonds8

About methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate

methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate (PubChem CID 91605401) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate
PubChem CID91605401
Molecular FormulaC27H26N2O4S2
Molecular Weight506.65 g/mol
Exact Mass506.13
IUPAC Namemethyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)N(CC)c2cnc(-c3ccccc3-c3ccccc3)s2)cc1C(=O)OC
InChIInChI=1S/C27H26N2O4S2/c1-4-19-15-16-21(17-24(19)27(30)33-3)35(31,32)29(5-2)25-18-28-26(34-25)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3
InChIKeyOLFDEGYAHHWXSX-UHFFFAOYSA-N
XLogP6.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
CID 90850772
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate
CID 90812928
methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate
CID 69235718
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
CID 69236405
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
CID 69234072
methyl 2-amino-5-(2-ethylphenyl)pyridine-4-carboxylate
CID 172649580
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate (CID 91605401) is methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate is CCc1ccc(S(=O)(=O)N(CC)c2cnc(-c3ccccc3-c3ccccc3)s2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate?
The InChIKey is OLFDEGYAHHWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-4-19-15-16-21(17-24(19)27(30)33-3)35(31,32)29(5-2)25-18-28-26(34-25)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate?
methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate has a molecular weight of 506.65 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate is sourced from PubChem (CID 91605401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).