2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

C18H15BrN4O2S3 — CID 136764585

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C18H15BrN4O2S3/c19-14-6-7-15(24)13(8-14)9-20-21-16(25)11-27-18-23-22-17(28-18)26-10-12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,25)/b20-9-
InChIKeyDDHIKCLVNXWTJV-UKWGHVSLSA-N
MW495.45 g/mol
LogP4.54
Rot. Bonds8

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136764585) has the molecular formula C18H15BrN4O2S3 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136764585
Molecular FormulaC18H15BrN4O2S3
Molecular Weight495.45 g/mol
Exact Mass493.95
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C18H15BrN4O2S3/c19-14-6-7-15(24)13(8-14)9-20-21-16(25)11-27-18-23-22-17(28-18)26-10-12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,25)/b20-9-
InChIKeyDDHIKCLVNXWTJV-UKWGHVSLSA-N
XLogP4.54
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136911175
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6865063
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6881802
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6864267
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 137199510
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135629862
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide
CID 6802092
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136764707
dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
CID 3680754
2-[2-[[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2140938
2-[2-[(E)-[[2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6863050

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 136764585) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DDHIKCLVNXWTJV-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H15BrN4O2S3/c19-14-6-7-15(24)13(8-14)9-20-21-16(25)11-27-18-23-22-17(28-18)26-10-12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,25)/b20-9-.
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 495.45 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136764585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).