(2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial

C22H16N2S2 — CID 7314345

IUPAC(2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial
SMILESS=C/C(=C1/SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N2S2/c25-16-20(17-10-4-1-5-11-17)22-24(19-14-8-3-9-15-19)23-21(26-22)18-12-6-2-7-13-18/h1-16H/b22-20-
InChIKeyBILOQJOOPQIZLU-XDOYNYLZSA-N
MW372.52 g/mol
LogP5.97
Rot. Bonds4

About (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial

(2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial (PubChem CID 7314345) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial.

Molecular Properties

Compound Name(2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial
PubChem CID7314345
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name(2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial
SMILESS=C/C(=C1/SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N2S2/c25-16-20(17-10-4-1-5-11-17)22-24(19-14-8-3-9-15-19)23-21(26-22)18-12-6-2-7-13-18/h1-16H/b22-20-
InChIKeyBILOQJOOPQIZLU-XDOYNYLZSA-N
XLogP5.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial?
The IUPAC name of (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial (CID 7314345) is (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial.
What is the SMILES notation for (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial?
The canonical SMILES for (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial is S=C/C(=C1/SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial?
The InChIKey is BILOQJOOPQIZLU-XDOYNYLZSA-N. The full InChI is InChI=1S/C22H16N2S2/c25-16-20(17-10-4-1-5-11-17)22-24(19-14-8-3-9-15-19)23-21(26-22)18-12-6-2-7-13-18/h1-16H/b22-20-.
What are the key properties of (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial?
(2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial has a molecular weight of 372.52 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-2-phenylethanethial is sourced from PubChem (CID 7314345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).