methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C15H13FN6O3S2 — CID 3195176

IUPACmethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C
InChIInChI=1S/C15H13FN6O3S2/c1-8-12(13(24)25-2)27-14(17-8)18-11(23)7-26-15-19-20-21-22(15)10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,17,18,23)
InChIKeyWYEWZIKILONKRE-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3195176) has the molecular formula C15H13FN6O3S2 and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3195176
Molecular FormulaC15H13FN6O3S2
Molecular Weight408.44 g/mol
Exact Mass408.05
IUPAC Namemethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C
InChIInChI=1S/C15H13FN6O3S2/c1-8-12(13(24)25-2)27-14(17-8)18-11(23)7-26-15-19-20-21-22(15)10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,17,18,23)
InChIKeyWYEWZIKILONKRE-UHFFFAOYSA-N
XLogP2.08
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3195176) is methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C.
What is the InChIKey of methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WYEWZIKILONKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3S2/c1-8-12(13(24)25-2)27-14(17-8)18-11(23)7-26-15-19-20-21-22(15)10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,17,18,23).
What are the key properties of methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3195176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).