ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate

C17H20N2O2S — CID 118732504

IUPACethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C1CC1
InChIInChI=1S/C17H20N2O2S/c1-4-21-16(20)15-14(12-6-7-12)19-17(22-15)18-13-8-5-10(2)11(3)9-13/h5,8-9,12H,4,6-7H2,1-3H3,(H,18,19)
InChIKeyAAZJXJGCVDWRDI-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.56
Rot. Bonds5

About ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate

ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 118732504) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
PubChem CID118732504
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Nameethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C1CC1
InChIInChI=1S/C17H20N2O2S/c1-4-21-16(20)15-14(12-6-7-12)19-17(22-15)18-13-8-5-10(2)11(3)9-13/h5,8-9,12H,4,6-7H2,1-3H3,(H,18,19)
InChIKeyAAZJXJGCVDWRDI-UHFFFAOYSA-N
XLogP4.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate (CID 118732504) is ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is AAZJXJGCVDWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-4-21-16(20)15-14(12-6-7-12)19-17(22-15)18-13-8-5-10(2)11(3)9-13/h5,8-9,12H,4,6-7H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).