ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate

C17H21ClN2O2S — CID 118732509

IUPACethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C(C)(C)C
InChIInChI=1S/C17H21ClN2O2S/c1-6-22-15(21)13-14(17(3,4)5)20-16(23-13)19-11-8-7-10(2)12(18)9-11/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyUZPDPOIWEKTKDG-UHFFFAOYSA-N
MW352.89 g/mol
LogP5.32
Rot. Bonds4

About ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate

ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 118732509) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate
PubChem CID118732509
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Nameethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C(C)(C)C
InChIInChI=1S/C17H21ClN2O2S/c1-6-22-15(21)13-14(17(3,4)5)20-16(23-13)19-11-8-7-10(2)12(18)9-11/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyUZPDPOIWEKTKDG-UHFFFAOYSA-N
XLogP5.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[(3-Chloro-4-Methylphenyl)amino]-4-Phenyl-1,3-Thiazole-5-Carboxylate
CID 91995955
Methyl 2-{[3-(2-chlorophenyl)acryloyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 886106
Ethyl 2-((3-chlorophenyl)amino)-4-methylthiazole-5-carboxylate
CID 2731542
1-[2-(3-Chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 684865
Ethyl 2-((4-chlorophenyl)amino)-4-phenylthiazole-5-carboxylate
CID 10808375
Ethyl 4-phenyl-2-(phenylamino)thiazole-5-carboxylate
CID 10853437
Ethyl 2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 100253413
Ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732504
Ethyl 2-(3-chloro-4-methylanilino)-4-cyclopropyl-1,3-thiazole-5-carboxylate
CID 118732506
Ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732507
Ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
CID 118732508
Ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118732510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate (CID 118732509) is ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C(C)(C)C.
What is the InChIKey of ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is UZPDPOIWEKTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-6-22-15(21)13-14(17(3,4)5)20-16(23-13)19-11-8-7-10(2)12(18)9-11/h7-9H,6H2,1-5H3,(H,19,20).
What are the key properties of ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate?
ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 352.89 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).