ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H16FN5O3S — CID 155524604

IUPACethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(F)cc3)nn2)nc1C
InChIInChI=1S/C17H16FN5O3S/c1-3-26-16(25)15-10(2)19-17(27-15)20-14(24)9-23-8-13(21-22-23)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)
InChIKeyKTNIHAFWUURNBZ-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155524604) has the molecular formula C17H16FN5O3S and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155524604
Molecular FormulaC17H16FN5O3S
Molecular Weight389.41 g/mol
Exact Mass389.10
IUPAC Nameethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(F)cc3)nn2)nc1C
InChIInChI=1S/C17H16FN5O3S/c1-3-26-16(25)15-10(2)19-17(27-15)20-14(24)9-23-8-13(21-22-23)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)
InChIKeyKTNIHAFWUURNBZ-UHFFFAOYSA-N
XLogP2.66
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 155524604) is ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(F)cc3)nn2)nc1C.
What is the InChIKey of ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KTNIHAFWUURNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3S/c1-3-26-16(25)15-10(2)19-17(27-15)20-14(24)9-23-8-13(21-22-23)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,20,24).
What are the key properties of ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155524604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).