2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione

C17H12N4O2S2 — CID 2454688

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C17H12N4O2S2/c22-14-12-8-4-5-9-13(12)15(23)21(14)10-24-17-20-19-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKeyTYSLCUFVJVGIDQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.63
Rot. Bonds5

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2454688) has the molecular formula C17H12N4O2S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID2454688
Molecular FormulaC17H12N4O2S2
Molecular Weight368.44 g/mol
Exact Mass368.04
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C17H12N4O2S2/c22-14-12-8-4-5-9-13(12)15(23)21(14)10-24-17-20-19-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKeyTYSLCUFVJVGIDQ-UHFFFAOYSA-N
XLogP3.63
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 2454688) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is TYSLCUFVJVGIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S2/c22-14-12-8-4-5-9-13(12)15(23)21(14)10-24-17-20-19-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 368.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2454688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).