methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H16FN5O2S2 — CID 1431823

IUPACmethyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1C
InChIInChI=1S/C16H16FN5O2S2/c1-22-13(20-21-16(22)26-9-14(23)24-2)7-12-8-25-15(19-12)18-11-5-3-10(17)4-6-11/h3-6,8H,7,9H2,1-2H3,(H,18,19)
InChIKeyOIFCJWBFKLJZNX-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.01
Rot. Bonds7

About methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1431823) has the molecular formula C16H16FN5O2S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1431823
Molecular FormulaC16H16FN5O2S2
Molecular Weight393.47 g/mol
Exact Mass393.07
IUPAC Namemethyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1C
InChIInChI=1S/C16H16FN5O2S2/c1-22-13(20-21-16(22)26-9-14(23)24-2)7-12-8-25-15(19-12)18-11-5-3-10(17)4-6-11/h3-6,8H,7,9H2,1-2H3,(H,18,19)
InChIKeyOIFCJWBFKLJZNX-UHFFFAOYSA-N
XLogP3.01
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1431823) is methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1C.
What is the InChIKey of methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OIFCJWBFKLJZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S2/c1-22-13(20-21-16(22)26-9-14(23)24-2)7-12-8-25-15(19-12)18-11-5-3-10(17)4-6-11/h3-6,8H,7,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 393.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1431823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).