N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C14H10FN3O2S2 — CID 2376685

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1
InChIInChI=1S/C14H10FN3O2S2/c15-10-5-3-9(4-6-10)8-21-14-18-17-13(22-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,19)
InChIKeyCPLJTUZSXMFIIB-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.81
Rot. Bonds5

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 2376685) has the molecular formula C14H10FN3O2S2 and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID2376685
Molecular FormulaC14H10FN3O2S2
Molecular Weight335.39 g/mol
Exact Mass335.02
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1
InChIInChI=1S/C14H10FN3O2S2/c15-10-5-3-9(4-6-10)8-21-14-18-17-13(22-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,19)
InChIKeyCPLJTUZSXMFIIB-UHFFFAOYSA-N
XLogP3.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 2376685) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is CPLJTUZSXMFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S2/c15-10-5-3-9(4-6-10)8-21-14-18-17-13(22-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,19).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2376685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).