methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

C18H12FN5O3S2 — CID 18153199

IUPACmethyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)s1
InChIInChI=1S/C18H12FN5O3S2/c1-27-17(26)13-9-20-18(29-13)22-16(25)14-21-15(12-6-3-7-28-12)24(23-14)11-5-2-4-10(19)8-11/h2-9H,1H3,(H,20,22,25)
InChIKeyGSUFFWIRQAQDGN-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 18153199) has the molecular formula C18H12FN5O3S2 and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID18153199
Molecular FormulaC18H12FN5O3S2
Molecular Weight429.46 g/mol
Exact Mass429.04
IUPAC Namemethyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)s1
InChIInChI=1S/C18H12FN5O3S2/c1-27-17(26)13-9-20-18(29-13)22-16(25)14-21-15(12-6-3-7-28-12)24(23-14)11-5-2-4-10(19)8-11/h2-9H,1H3,(H,20,22,25)
InChIKeyGSUFFWIRQAQDGN-UHFFFAOYSA-N
XLogP3.63
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 18153199) is methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)s1.
What is the InChIKey of methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is GSUFFWIRQAQDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3S2/c1-27-17(26)13-9-20-18(29-13)22-16(25)14-21-15(12-6-3-7-28-12)24(23-14)11-5-2-4-10(19)8-11/h2-9H,1H3,(H,20,22,25).
What are the key properties of methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18153199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).