propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C17H14F3N3O2S — CID 123166751

IUPACpropan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(-c2csc(Nc3c(F)cc(F)cc3F)n2)c[nH]1
InChIInChI=1S/C17H14F3N3O2S/c1-8(2)25-16(24)13-3-9(6-21-13)14-7-26-17(22-14)23-15-11(19)4-10(18)5-12(15)20/h3-8,21H,1-2H3,(H,22,23)
InChIKeyYNCKHRANIUUPFB-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.86
Rot. Bonds5

About propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 123166751) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID123166751
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Namepropan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(-c2csc(Nc3c(F)cc(F)cc3F)n2)c[nH]1
InChIInChI=1S/C17H14F3N3O2S/c1-8(2)25-16(24)13-3-9(6-21-13)14-7-26-17(22-14)23-15-11(19)4-10(18)5-12(15)20/h3-8,21H,1-2H3,(H,22,23)
InChIKeyYNCKHRANIUUPFB-UHFFFAOYSA-N
XLogP4.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 123166751) is propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is CC(C)OC(=O)c1cc(-c2csc(Nc3c(F)cc(F)cc3F)n2)c[nH]1.
What is the InChIKey of propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is YNCKHRANIUUPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-8(2)25-16(24)13-3-9(6-21-13)14-7-26-17(22-14)23-15-11(19)4-10(18)5-12(15)20/h3-8,21H,1-2H3,(H,22,23).
What are the key properties of propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 123166751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).