ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate

C17H22N2O4S2 — CID 42767658

IUPACethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OCC)cs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O4S2/c1-4-10-19(25(21,22)14-8-6-13(3)7-9-14)11-16-18-15(12-24-16)17(20)23-5-2/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBBUSDYYBDJXUOE-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.23
Rot. Bonds8

About ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42767658) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42767658
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Nameethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OCC)cs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O4S2/c1-4-10-19(25(21,22)14-8-6-13(3)7-9-14)11-16-18-15(12-24-16)17(20)23-5-2/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBBUSDYYBDJXUOE-UHFFFAOYSA-N
XLogP3.23
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4290163
ethyl 2-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5180286
ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997811
ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5145336
ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198361
2-[[benzenesulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765774
ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 3646213
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5149610
ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5108610
ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate (CID 42767658) is ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate is CCCN(Cc1nc(C(=O)OCC)cs1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BBUSDYYBDJXUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-4-10-19(25(21,22)14-8-6-13(3)7-9-14)11-16-18-15(12-24-16)17(20)23-5-2/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42767658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).