methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

C15H12F3N5O2S2 — CID 52848679

IUPACmethyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CSc3nnnn3CC(F)(F)F)cs2)cc1
InChIInChI=1S/C15H12F3N5O2S2/c1-25-13(24)10-4-2-9(3-5-10)12-19-11(6-26-12)7-27-14-20-21-22-23(14)8-15(16,17)18/h2-6H,7-8H2,1H3
InChIKeyKBFCOKZZJAJGMG-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.44
Rot. Bonds6

About methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 52848679) has the molecular formula C15H12F3N5O2S2 and a molecular weight of 415.42 g/mol. Its IUPAC name is methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
PubChem CID52848679
Molecular FormulaC15H12F3N5O2S2
Molecular Weight415.42 g/mol
Exact Mass415.04
IUPAC Namemethyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CSc3nnnn3CC(F)(F)F)cs2)cc1
InChIInChI=1S/C15H12F3N5O2S2/c1-25-13(24)10-4-2-9(3-5-10)12-19-11(6-26-12)7-27-14-20-21-22-23(14)8-15(16,17)18/h2-6H,7-8H2,1H3
InChIKeyKBFCOKZZJAJGMG-UHFFFAOYSA-N
XLogP3.44
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 47087866
methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
CID 47087871
N-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 51106582
4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564824
methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49312196
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 60606047
2-(4-ethylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 8565023
methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49311994
4-[5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]tetrazol-1-yl]phenol
CID 7474236
4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564136
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 52848679) is methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CSc3nnnn3CC(F)(F)F)cs2)cc1.
What is the InChIKey of methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is KBFCOKZZJAJGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2S2/c1-25-13(24)10-4-2-9(3-5-10)12-19-11(6-26-12)7-27-14-20-21-22-23(14)8-15(16,17)18/h2-6H,7-8H2,1H3.
What are the key properties of methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 415.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 52848679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).