methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate

C14H11ClF2N4O2S2 — CID 169044861

IUPACmethyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cc(Cl)c2n[nH]c(-c3nnc(C(F)F)s3)c2c1
InChIInChI=1S/C14H11ClF2N4O2S2/c1-23-9(22)2-3-24-6-4-7-10(8(15)5-6)18-19-11(7)13-20-21-14(25-13)12(16)17/h4-5,12H,2-3H2,1H3,(H,18,19)
InChIKeyAAWGOVQYTKJLQJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.33
Rot. Bonds6

About methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate

methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate (PubChem CID 169044861) has the molecular formula C14H11ClF2N4O2S2 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate
PubChem CID169044861
Molecular FormulaC14H11ClF2N4O2S2
Molecular Weight404.85 g/mol
Exact Mass404.00
IUPAC Namemethyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cc(Cl)c2n[nH]c(-c3nnc(C(F)F)s3)c2c1
InChIInChI=1S/C14H11ClF2N4O2S2/c1-23-9(22)2-3-24-6-4-7-10(8(15)5-6)18-19-11(7)13-20-21-14(25-13)12(16)17/h4-5,12H,2-3H2,1H3,(H,18,19)
InChIKeyAAWGOVQYTKJLQJ-UHFFFAOYSA-N
XLogP4.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate (CID 169044861) is methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate is COC(=O)CCSc1cc(Cl)c2n[nH]c(-c3nnc(C(F)F)s3)c2c1.
What is the InChIKey of methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate?
The InChIKey is AAWGOVQYTKJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4O2S2/c1-23-9(22)2-3-24-6-4-7-10(8(15)5-6)18-19-11(7)13-20-21-14(25-13)12(16)17/h4-5,12H,2-3H2,1H3,(H,18,19).
What are the key properties of methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate?
methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate has a molecular weight of 404.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 169044861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).