ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate

C17H15F3N2O3S2 — CID 17390822

IUPACethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(O)(c2nc3ccccc3s2)C(F)(F)F)c1C
InChIInChI=1S/C17H15F3N2O3S2/c1-3-25-14(23)12-8(2)11(13(21)27-12)16(24,17(18,19)20)15-22-9-6-4-5-7-10(9)26-15/h4-7,24H,3,21H2,1-2H3
InChIKeyHRPHOJOLEDJJIK-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.22
Rot. Bonds4

About ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate

ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate (PubChem CID 17390822) has the molecular formula C17H15F3N2O3S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
PubChem CID17390822
Molecular FormulaC17H15F3N2O3S2
Molecular Weight416.45 g/mol
Exact Mass416.05
IUPAC Nameethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(O)(c2nc3ccccc3s2)C(F)(F)F)c1C
InChIInChI=1S/C17H15F3N2O3S2/c1-3-25-14(23)12-8(2)11(13(21)27-12)16(24,17(18,19)20)15-22-9-6-4-5-7-10(9)26-15/h4-7,24H,3,21H2,1-2H3
InChIKeyHRPHOJOLEDJJIK-UHFFFAOYSA-N
XLogP4.22
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate (CID 17390822) is ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C(O)(c2nc3ccccc3s2)C(F)(F)F)c1C.
What is the InChIKey of ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate?
The InChIKey is HRPHOJOLEDJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S2/c1-3-25-14(23)12-8(2)11(13(21)27-12)16(24,17(18,19)20)15-22-9-6-4-5-7-10(9)26-15/h4-7,24H,3,21H2,1-2H3.
What are the key properties of ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate?
ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 17390822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).