ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

C16H19ClN2O4S2 — CID 1198361

IUPACethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O4S2/c1-4-23-16(20)14-10-24-15(18-14)9-19(11(2)3)25(21,22)13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeyUOIMRKOBBMLFJH-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198361) has the molecular formula C16H19ClN2O4S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198361
Molecular FormulaC16H19ClN2O4S2
Molecular Weight402.93 g/mol
Exact Mass402.05
IUPAC Nameethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O4S2/c1-4-23-16(20)14-10-24-15(18-14)9-19(11(2)3)25(21,22)13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeyUOIMRKOBBMLFJH-UHFFFAOYSA-N
XLogP3.57
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[[benzenesulfonyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196160
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-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[[(3-methoxybenzoyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196765
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (CID 1198361) is ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is UOIMRKOBBMLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S2/c1-4-23-16(20)14-10-24-15(18-14)9-19(11(2)3)25(21,22)13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 402.93 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).