5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C9H6ClN3OS2 — CID 137138790

IUPAC5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(Cl)cc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6ClN3OS2/c10-6-1-2-7(14)5(3-6)4-11-8-12-13-9(15)16-8/h1-4,14H,(H,13,15)/b11-4+
InChIKeyDARDSDVUKWUJBP-NYYWCZLTSA-N
MW271.75 g/mol
LogP3.31
Rot. Bonds2

About 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 137138790) has the molecular formula C9H6ClN3OS2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID137138790
Molecular FormulaC9H6ClN3OS2
Molecular Weight271.75 g/mol
Exact Mass270.96
IUPAC Name5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(Cl)cc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6ClN3OS2/c10-6-1-2-7(14)5(3-6)4-11-8-12-13-9(15)16-8/h1-4,14H,(H,13,15)/b11-4+
InChIKeyDARDSDVUKWUJBP-NYYWCZLTSA-N
XLogP3.31
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 137138790) is 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is Oc1ccc(Cl)cc1/C=N/c1n[nH]c(=S)s1.
What is the InChIKey of 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DARDSDVUKWUJBP-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H6ClN3OS2/c10-6-1-2-7(14)5(3-6)4-11-8-12-13-9(15)16-8/h1-4,14H,(H,13,15)/b11-4+.
What are the key properties of 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 271.75 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 137138790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).