5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione

C11H5F3N4S3 — CID 18707734

IUPAC5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(-c2nc(-c3n[nH]c(=S)s3)cs2)nc1
InChIInChI=1S/C11H5F3N4S3/c12-11(13,14)5-1-2-6(15-3-5)8-16-7(4-20-8)9-17-18-10(19)21-9/h1-4H,(H,18,19)
InChIKeyYNVQVZXURBGLQT-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.40
Rot. Bonds2

About 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione

5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18707734) has the molecular formula C11H5F3N4S3 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID18707734
Molecular FormulaC11H5F3N4S3
Molecular Weight346.38 g/mol
Exact Mass345.96
IUPAC Name5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1ccc(-c2nc(-c3n[nH]c(=S)s3)cs2)nc1
InChIInChI=1S/C11H5F3N4S3/c12-11(13,14)5-1-2-6(15-3-5)8-16-7(4-20-8)9-17-18-10(19)21-9/h1-4H,(H,18,19)
InChIKeyYNVQVZXURBGLQT-UHFFFAOYSA-N
XLogP4.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione (CID 18707734) is 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1ccc(-c2nc(-c3n[nH]c(=S)s3)cs2)nc1.
What is the InChIKey of 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YNVQVZXURBGLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4S3/c12-11(13,14)5-1-2-6(15-3-5)8-16-7(4-20-8)9-17-18-10(19)21-9/h1-4H,(H,18,19).
What are the key properties of 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 346.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18707734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).