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

C9H6BrN3OS2 — CID 135716914

IUPAC5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(Br)cc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6BrN3OS2/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+
InChIKeyPJIMAAXBCWUBGP-NYYWCZLTSA-N
MW316.21 g/mol
LogP3.42
Rot. Bonds2

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

5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 135716914) has the molecular formula C9H6BrN3OS2 and a molecular weight of 316.21 g/mol. Its IUPAC name is 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID135716914
Molecular FormulaC9H6BrN3OS2
Molecular Weight316.21 g/mol
Exact Mass314.91
IUPAC Name5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(Br)cc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H6BrN3OS2/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+
InChIKeyPJIMAAXBCWUBGP-NYYWCZLTSA-N
XLogP3.42
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.42
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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Related Compounds

5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 74222779
5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 135770632
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 137199510
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
CID 135539795
4-bromo-2-[(4-fluorophenyl)iminomethyl]phenol
CID 707393
4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135607086
4-bromo-2-[(4-methyl-2-pyridinyl)iminomethyl]phenol
CID 869448
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
4-bromo-2-[(4-bromo-2-methylphenyl)iminomethyl]phenol
CID 135657405
4-bromo-2-[(4-sulfanylphenyl)iminomethyl]phenol
CID 135692449
4-bromo-2-[[2-[[2-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]disulfanyl]phenyl]iminomethyl]phenol
CID 136825488
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 135633918

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 135716914) is 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is Oc1ccc(Br)cc1/C=N/c1n[nH]c(=S)s1.
What is the InChIKey of 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PJIMAAXBCWUBGP-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H6BrN3OS2/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-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 316.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135716914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).