N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide

C19H17FN4OS2 — CID 6287929

IUPACN-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nnc(C)s2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4OS2/c1-12(15-7-9-17(20)10-8-15)21-23-18(25)16-5-3-14(4-6-16)11-26-19-24-22-13(2)27-19/h3-10H,11H2,1-2H3,(H,23,25)/b21-12+
InChIKeyZCXDMRIYCPWJCN-CIAFOILYSA-N
MW400.50 g/mol
LogP4.43
Rot. Bonds6

About N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 6287929) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID6287929
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nnc(C)s2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4OS2/c1-12(15-7-9-17(20)10-8-15)21-23-18(25)16-5-3-14(4-6-16)11-26-19-24-22-13(2)27-19/h3-10H,11H2,1-2H3,(H,23,25)/b21-12+
InChIKeyZCXDMRIYCPWJCN-CIAFOILYSA-N
XLogP4.43
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide (CID 6287929) is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide is C/C(=N\NC(=O)c1ccc(CSc2nnc(C)s2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is ZCXDMRIYCPWJCN-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-12(15-7-9-17(20)10-8-15)21-23-18(25)16-5-3-14(4-6-16)11-26-19-24-22-13(2)27-19/h3-10H,11H2,1-2H3,(H,23,25)/b21-12+.
What are the key properties of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 400.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 6287929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).