tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate

C17H22N2O2S — CID 134908051

IUPACtert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1cccc(Nc2snc(C)c2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C17H22N2O2S/c1-10-8-7-9-13(11(10)2)18-15-14(12(3)19-22-15)16(20)21-17(4,5)6/h7-9,18H,1-6H3
InChIKeyIQZVOBXSSUJWCN-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate

tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 134908051) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID134908051
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nametert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1cccc(Nc2snc(C)c2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C17H22N2O2S/c1-10-8-7-9-13(11(10)2)18-15-14(12(3)19-22-15)16(20)21-17(4,5)6/h7-9,18H,1-6H3
InChIKeyIQZVOBXSSUJWCN-UHFFFAOYSA-N
XLogP4.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate (CID 134908051) is tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate is Cc1cccc(Nc2snc(C)c2C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is IQZVOBXSSUJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-10-8-7-9-13(11(10)2)18-15-14(12(3)19-22-15)16(20)21-17(4,5)6/h7-9,18H,1-6H3.
What are the key properties of tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate?
tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,3-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 134908051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).