methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C20H15FN6O3S2 — CID 3195197

IUPACmethyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C20H15FN6O3S2/c1-30-18(29)13-3-2-4-15(9-13)27-20(24-25-26-27)32-11-17(28)23-19-22-16(10-31-19)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,23,28)
InChIKeyHGSLJCBEUORHTB-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.44
Rot. Bonds7

About methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 3195197) has the molecular formula C20H15FN6O3S2 and a molecular weight of 470.51 g/mol. Its IUPAC name is methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID3195197
Molecular FormulaC20H15FN6O3S2
Molecular Weight470.51 g/mol
Exact Mass470.06
IUPAC Namemethyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C20H15FN6O3S2/c1-30-18(29)13-3-2-4-15(9-13)27-20(24-25-26-27)32-11-17(28)23-19-22-16(10-31-19)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,23,28)
InChIKeyHGSLJCBEUORHTB-UHFFFAOYSA-N
XLogP3.44
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 3195197) is methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is HGSLJCBEUORHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O3S2/c1-30-18(29)13-3-2-4-15(9-13)27-20(24-25-26-27)32-11-17(28)23-19-22-16(10-31-19)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,23,28).
What are the key properties of methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 470.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 3195197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).