N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide

C19H13ClF3N3O3S — CID 2821436

IUPACN'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF3N3O3S/c20-13-4-1-11(2-5-13)17(27)25-26-18(28)15-7-6-14(29-15)10-30-16-8-3-12(9-24-16)19(21,22)23/h1-9H,10H2,(H,25,27)(H,26,28)
InChIKeyUMGTXFUPLMXHDY-UHFFFAOYSA-N
MW455.85 g/mol
LogP4.71
Rot. Bonds5

About N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide

N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide (PubChem CID 2821436) has the molecular formula C19H13ClF3N3O3S and a molecular weight of 455.85 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
PubChem CID2821436
Molecular FormulaC19H13ClF3N3O3S
Molecular Weight455.85 g/mol
Exact Mass455.03
IUPAC NameN'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF3N3O3S/c20-13-4-1-11(2-5-13)17(27)25-26-18(28)15-7-6-14(29-15)10-30-16-8-3-12(9-24-16)19(21,22)23/h1-9H,10H2,(H,25,27)(H,26,28)
InChIKeyUMGTXFUPLMXHDY-UHFFFAOYSA-N
XLogP4.71
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide (CID 2821436) is N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide is O=C(NNC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1)c1ccc(Cl)cc1.
What is the InChIKey of N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is UMGTXFUPLMXHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3S/c20-13-4-1-11(2-5-13)17(27)25-26-18(28)15-7-6-14(29-15)10-30-16-8-3-12(9-24-16)19(21,22)23/h1-9H,10H2,(H,25,27)(H,26,28).
What are the key properties of N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 455.85 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 2821436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).