N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C21H14F3N5O4S — CID 3803753

IUPACN-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Cc1nnc(NC(=O)c2ccco2)s1)NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H14F3N5O4S/c22-21(23,24)13-4-1-3-12(9-13)15-7-6-14(33-15)11-25-27-17(30)10-18-28-29-20(34-18)26-19(31)16-5-2-8-32-16/h1-9,11H,10H2,(H,27,30)(H,26,29,31)
InChIKeyPKTXYLAPXGHLCV-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.36
Rot. Bonds7

About N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 3803753) has the molecular formula C21H14F3N5O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID3803753
Molecular FormulaC21H14F3N5O4S
Molecular Weight489.44 g/mol
Exact Mass489.07
IUPAC NameN-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Cc1nnc(NC(=O)c2ccco2)s1)NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H14F3N5O4S/c22-21(23,24)13-4-1-3-12(9-13)15-7-6-14(33-15)11-25-27-17(30)10-18-28-29-20(34-18)26-19(31)16-5-2-8-32-16/h1-9,11H,10H2,(H,27,30)(H,26,29,31)
InChIKeyPKTXYLAPXGHLCV-UHFFFAOYSA-N
XLogP4.36
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1048698
2-(2-nitrophenyl)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 124551697
N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 3717615
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 1421236
4-bromo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 3603946
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
4-bromo-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 40822435
2-(3,5-dimethylphenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 3803472
2-(2-methylanilino)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 56692958
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 21229755
3-phenyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 46925799
2-(2-chlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 6894973

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 3803753) is N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Cc1nnc(NC(=O)c2ccco2)s1)NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is PKTXYLAPXGHLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4S/c22-21(23,24)13-4-1-3-12(9-13)15-7-6-14(33-15)11-25-27-17(30)10-18-28-29-20(34-18)26-19(31)16-5-2-8-32-16/h1-9,11H,10H2,(H,27,30)(H,26,29,31).
What are the key properties of N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 489.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-[2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3803753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).