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

C18H16N4O2S3 — CID 136911175

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\c1ccccc1O
InChIInChI=1S/C18H16N4O2S3/c23-15-9-5-4-8-14(15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-13-6-2-1-3-7-13/h1-10,23H,11-12H2,(H,20,24)/b19-10-
InChIKeyYKHOILKMXYNEAT-GRSHGNNSSA-N
MW416.55 g/mol
LogP3.78
Rot. Bonds8

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

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136911175) has the molecular formula C18H16N4O2S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136911175
Molecular FormulaC18H16N4O2S3
Molecular Weight416.55 g/mol
Exact Mass416.04
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\c1ccccc1O
InChIInChI=1S/C18H16N4O2S3/c23-15-9-5-4-8-14(15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-13-6-2-1-3-7-13/h1-10,23H,11-12H2,(H,20,24)/b19-10-
InChIKeyYKHOILKMXYNEAT-GRSHGNNSSA-N
XLogP3.78
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.78
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'}

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Related Compounds

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136764585
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
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide
CID 6802092
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
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136904683
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136764707
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6804101
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135521445

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 136911175) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\c1ccccc1O.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is YKHOILKMXYNEAT-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c23-15-9-5-4-8-14(15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-13-6-2-1-3-7-13/h1-10,23H,11-12H2,(H,20,24)/b19-10-.
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 416.55 g/mol, XLogP of 3.78, 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)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136911175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).