2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

C17H16F2N4O2S2 — CID 2454536

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16F2N4O2S2/c1-9-7-13(14(24)8-26-17-22-21-16(20)27-17)10(2)23(9)11-3-5-12(6-4-11)25-15(18)19/h3-7,15H,8H2,1-2H3,(H2,20,21)
InChIKeyKCOYAGXXJPBDLR-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.10
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2454536) has the molecular formula C17H16F2N4O2S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2454536
Molecular FormulaC17H16F2N4O2S2
Molecular Weight410.47 g/mol
Exact Mass410.07
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16F2N4O2S2/c1-9-7-13(14(24)8-26-17-22-21-16(20)27-17)10(2)23(9)11-3-5-12(6-4-11)25-15(18)19/h3-7,15H,8H2,1-2H3,(H2,20,21)
InChIKeyKCOYAGXXJPBDLR-UHFFFAOYSA-N
XLogP4.10
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2454536) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is KCOYAGXXJPBDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S2/c1-9-7-13(14(24)8-26-17-22-21-16(20)27-17)10(2)23(9)11-3-5-12(6-4-11)25-15(18)19/h3-7,15H,8H2,1-2H3,(H2,20,21).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2454536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).