2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid

C14H13F3N4O3S — CID 123608021

IUPAC2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
SMILESNNC(=NCSCC(=O)O)c1ccc(-c2ccc(C(F)(F)F)nc2)o1
InChIInChI=1S/C14H13F3N4O3S/c15-14(16,17)11-4-1-8(5-19-11)9-2-3-10(24-9)13(21-18)20-7-25-6-12(22)23/h1-5H,6-7,18H2,(H,20,21)(H,22,23)
InChIKeyLJIJDYVUNAPYDU-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.35
Rot. Bonds6

About 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid

2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid (PubChem CID 123608021) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
PubChem CID123608021
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC Name2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
SMILESNNC(=NCSCC(=O)O)c1ccc(-c2ccc(C(F)(F)F)nc2)o1
InChIInChI=1S/C14H13F3N4O3S/c15-14(16,17)11-4-1-8(5-19-11)9-2-3-10(24-9)13(21-18)20-7-25-6-12(22)23/h1-5H,6-7,18H2,(H,20,21)(H,22,23)
InChIKeyLJIJDYVUNAPYDU-UHFFFAOYSA-N
XLogP2.35
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[5-[6-(trifluoromethyl)pyridin-3-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479862
3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610023
ethane;2-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951385
N'-(2,2-difluoroacetyl)-6-(furan-2-yl)pyridine-3-carbohydrazide
CID 153617698
2-Amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
CID 170770330
5-[6-(4-Amidinophenyl)-pyridin-3-yl]-furan-2-carboxamidine acetate salt
CID 11849765
5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-hydroxyfuran-2-carboximidamide
CID 58478036
2-[[[[5-(1,3-Dimethylpyrazol-4-yl)furan-2-yl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
CID 123296797
2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid
CID 123693294
N'-hydroxy-5-[6-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-pyridinyl]furan-2-carboximidamide
CID 135407887
N'-hydroxy-5-[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-pyridinyl]furan-2-carboximidamide
CID 135585082
N'-hydroxy-5-[6-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-pyridinyl]furan-2-carboximidamide
CID 135618287

Frequently Asked Questions

What is the IUPAC name of 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid (CID 123608021) is 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid is NNC(=NCSCC(=O)O)c1ccc(-c2ccc(C(F)(F)F)nc2)o1.
What is the InChIKey of 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid?
The InChIKey is LJIJDYVUNAPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c15-14(16,17)11-4-1-8(5-19-11)9-2-3-10(24-9)13(21-18)20-7-25-6-12(22)23/h1-5H,6-7,18H2,(H,20,21)(H,22,23).
What are the key properties of 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid?
2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid has a molecular weight of 374.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid is sourced from PubChem (CID 123608021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).