ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

C20H28N2O5S2 — CID 5145336

IUPACethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCOC)S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H28N2O5S2/c1-6-27-19(23)17-14-28-18(21-17)13-22(11-12-26-5)29(24,25)16-9-7-15(8-10-16)20(2,3)4/h7-10,14H,6,11-13H2,1-5H3
InChIKeyROZQPZGPONRPHR-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.45
Rot. Bonds9

About ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5145336) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5145336
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Nameethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCOC)S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H28N2O5S2/c1-6-27-19(23)17-14-28-18(21-17)13-22(11-12-26-5)29(24,25)16-9-7-15(8-10-16)20(2,3)4/h7-10,14H,6,11-13H2,1-5H3
InChIKeyROZQPZGPONRPHR-UHFFFAOYSA-N
XLogP3.45
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42767658
ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4290163
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5108610
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3881091
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939
ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198361
ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 3646213
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 5145336) is ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCOC)S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ROZQPZGPONRPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S2/c1-6-27-19(23)17-14-28-18(21-17)13-22(11-12-26-5)29(24,25)16-9-7-15(8-10-16)20(2,3)4/h7-10,14H,6,11-13H2,1-5H3.
What are the key properties of ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5145336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).