(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate

C15H17ClN2O4S2 — CID 35454192

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCCc1nc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C15H17ClN2O4S2/c1-4-14-17-11(9-23-14)8-22-15(19)10-5-6-12(16)13(7-10)24(20,21)18(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyLCFBNPXYMVLYID-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.97
Rot. Bonds6

About (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 35454192) has the molecular formula C15H17ClN2O4S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID35454192
Molecular FormulaC15H17ClN2O4S2
Molecular Weight388.90 g/mol
Exact Mass388.03
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCCc1nc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C15H17ClN2O4S2/c1-4-14-17-11(9-23-14)8-22-15(19)10-5-6-12(16)13(7-10)24(20,21)18(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyLCFBNPXYMVLYID-UHFFFAOYSA-N
XLogP2.97
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423439
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
ethyl 4-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylsulfamoyl]benzoate
CID 47959412
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
CID 60568114
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738500
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 55313296

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 35454192) is (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate is CCc1nc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is LCFBNPXYMVLYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S2/c1-4-14-17-11(9-23-14)8-22-15(19)10-5-6-12(16)13(7-10)24(20,21)18(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 388.90 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 35454192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).