diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate

C21H20F3N5O5S2 — CID 67057176

IUPACdiethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc(C(=O)OCC)c(C(=O)OCC)s2)cn1
InChIInChI=1S/C21H20F3N5O5S2/c1-4-25-20(32)28-13-7-10(16-27-12(9-35-16)21(22,23)24)11(8-26-13)17-29-14(18(30)33-5-2)15(36-17)19(31)34-6-3/h7-9H,4-6H2,1-3H3,(H2,25,26,28,32)
InChIKeyJZJKZTCYZARILT-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.84
Rot. Bonds8

About diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate

diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate (PubChem CID 67057176) has the molecular formula C21H20F3N5O5S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate
PubChem CID67057176
Molecular FormulaC21H20F3N5O5S2
Molecular Weight543.55 g/mol
Exact Mass543.09
IUPAC Namediethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc(C(=O)OCC)c(C(=O)OCC)s2)cn1
InChIInChI=1S/C21H20F3N5O5S2/c1-4-25-20(32)28-13-7-10(16-27-12(9-35-16)21(22,23)24)11(8-26-13)17-29-14(18(30)33-5-2)15(36-17)19(31)34-6-3/h7-9H,4-6H2,1-3H3,(H2,25,26,28,32)
InChIKeyJZJKZTCYZARILT-UHFFFAOYSA-N
XLogP4.84
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate (CID 67057176) is diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc(C(=O)OCC)c(C(=O)OCC)s2)cn1.
What is the InChIKey of diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate?
The InChIKey is JZJKZTCYZARILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O5S2/c1-4-25-20(32)28-13-7-10(16-27-12(9-35-16)21(22,23)24)11(8-26-13)17-29-14(18(30)33-5-2)15(36-17)19(31)34-6-3/h7-9H,4-6H2,1-3H3,(H2,25,26,28,32).
What are the key properties of diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate?
diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate has a molecular weight of 543.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 67057176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).