5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

C19H15ClF3N3O2S2 — CID 39735195

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nnc(SC2CCCC2)s1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C19H15ClF3N3O2S2/c20-13-6-5-10(19(21,22)23)9-12(13)14-7-8-15(28-14)16(27)24-17-25-26-18(30-17)29-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,24,25,27)
InChIKeyCZCMPWUSGPIRJO-UHFFFAOYSA-N
MW473.93 g/mol
LogP6.76
Rot. Bonds5

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (PubChem CID 39735195) has the molecular formula C19H15ClF3N3O2S2 and a molecular weight of 473.93 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
PubChem CID39735195
Molecular FormulaC19H15ClF3N3O2S2
Molecular Weight473.93 g/mol
Exact Mass473.02
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nnc(SC2CCCC2)s1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C19H15ClF3N3O2S2/c20-13-6-5-10(19(21,22)23)9-12(13)14-7-8-15(28-14)16(27)24-17-25-26-18(30-17)29-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,24,25,27)
InChIKeyCZCMPWUSGPIRJO-UHFFFAOYSA-N
XLogP6.76
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 56.76
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 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (CID 39735195) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is O=C(Nc1nnc(SC2CCCC2)s1)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The InChIKey is CZCMPWUSGPIRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S2/c20-13-6-5-10(19(21,22)23)9-12(13)14-7-8-15(28-14)16(27)24-17-25-26-18(30-17)29-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,24,25,27).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide has a molecular weight of 473.93 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 39735195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).