ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate

C15H12F3N3O2S — CID 138496931

IUPACethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2nc(N)sc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F3N3O2S/c1-2-23-13(22)10-9(11-12(20-10)21-14(19)24-11)7-5-3-4-6-8(7)15(16,17)18/h3-6,20H,2H2,1H3,(H2,19,21)
InChIKeyJAOJGAJFBPXEPR-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.07
Rot. Bonds3

About ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate

ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 138496931) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID138496931
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Nameethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2nc(N)sc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F3N3O2S/c1-2-23-13(22)10-9(11-12(20-10)21-14(19)24-11)7-5-3-4-6-8(7)15(16,17)18/h3-6,20H,2H2,1H3,(H2,19,21)
InChIKeyJAOJGAJFBPXEPR-UHFFFAOYSA-N
XLogP4.07
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135380501
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CID 135380563
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CID 156196491
CID 156196491
CID 156224514
CID 156224514
CID 156196397
CID 156196397
CID 156196414
CID 156196414
CID 156196445
CID 156196445
CID 156196509
CID 156196509
CID 156196523
CID 156196523
CID 156196545
CID 156196545
CID 156196593
CID 156196593
CID 156715531
CID 156715531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate (CID 138496931) is ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate is CCOC(=O)c1[nH]c2nc(N)sc2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is JAOJGAJFBPXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-2-23-13(22)10-9(11-12(20-10)21-14(19)24-11)7-5-3-4-6-8(7)15(16,17)18/h3-6,20H,2H2,1H3,(H2,19,21).
What are the key properties of ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?
ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 138496931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).