[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate

C18H14F3N3O3S — CID 8549976

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccc[nH]2)cs1
InChIInChI=1S/C18H14F3N3O3S/c1-11(25)24(14-5-2-4-12(8-14)18(19,20)21)17-23-13(10-28-17)9-27-16(26)15-6-3-7-22-15/h2-8,10,22H,9H2,1H3
InChIKeyDWVRSRRFGBZTES-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.53
Rot. Bonds5

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate (PubChem CID 8549976) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID8549976
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccc[nH]2)cs1
InChIInChI=1S/C18H14F3N3O3S/c1-11(25)24(14-5-2-4-12(8-14)18(19,20)21)17-23-13(10-28-17)9-27-16(26)15-6-3-7-22-15/h2-8,10,22H,9H2,1H3
InChIKeyDWVRSRRFGBZTES-UHFFFAOYSA-N
XLogP4.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate (CID 8549976) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccc[nH]2)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
The InChIKey is DWVRSRRFGBZTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-11(25)24(14-5-2-4-12(8-14)18(19,20)21)17-23-13(10-28-17)9-27-16(26)15-6-3-7-22-15/h2-8,10,22H,9H2,1H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).