ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate

C18H24N2O4S2 — CID 135397734

IUPACethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1
InChIInChI=1S/C18H24N2O4S2/c1-4-24-18(21)11-17-20-16(12-25-17)14-5-7-15(8-6-14)26(22,23)19-10-9-13(2)3/h5-8,12-13,19H,4,9-11H2,1-3H3
InChIKeyBNWOHTVYARXZJA-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.24
Rot. Bonds9

About ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate

ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate (PubChem CID 135397734) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
PubChem CID135397734
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Nameethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1
InChIInChI=1S/C18H24N2O4S2/c1-4-24-18(21)11-17-20-16(12-25-17)14-5-7-15(8-6-14)26(22,23)19-10-9-13(2)3/h5-8,12-13,19H,4,9-11H2,1-3H3
InChIKeyBNWOHTVYARXZJA-UHFFFAOYSA-N
XLogP3.24
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Methyl-1,3-Thiazol-4-Yl)-N-(3,3,3-Trifluoropropyl)benzenesulfonamide
CID 73507388
N-(3-Methylbutyl)-4-(2-Methyl-1,3-Thiazol-4-Yl)benzenesulfonamide
CID 74766015
4-[4-(2-Methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 829818
N,N-diethyl-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 887333
4-(2-methyl-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 73507390
Ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
CID 73505245
Ethyl 1-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}-4-piperidinecarboxylate
CID 664550
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2110219
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]ethanesulfonamide
CID 3238598
N-{2-[2-(3-Fluorophenyl)-1,3-thiazol-4-YL]ethyl}-4-methylbenzene-1-sulfonamide
CID 7216718
4-(2-methyl-1,3-thiazol-4-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 73504174
N-(3,3-dimethylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 73507387

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate (CID 135397734) is ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1.
What is the InChIKey of ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The InChIKey is BNWOHTVYARXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-4-24-18(21)11-17-20-16(12-25-17)14-5-7-15(8-6-14)26(22,23)19-10-9-13(2)3/h5-8,12-13,19H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate has a molecular weight of 396.53 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 135397734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).