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

C18H16N4O2S3 — CID 135642138

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H16N4O2S3/c23-15-8-6-13(7-9-15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-14-4-2-1-3-5-14/h1-10,23H,11-12H2,(H,20,24)/b19-10+
InChIKeyQOSOIJHXYSYELX-VXLYETTFSA-N
MW416.55 g/mol
LogP3.78
Rot. Bonds8

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

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135642138) 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-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135642138
Molecular FormulaC18H16N4O2S3
Molecular Weight416.55 g/mol
Exact Mass416.04
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H16N4O2S3/c23-15-8-6-13(7-9-15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-14-4-2-1-3-5-14/h1-10,23H,11-12H2,(H,20,24)/b19-10+
InChIKeyQOSOIJHXYSYELX-VXLYETTFSA-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_B(215)', '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

(5E)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135650601
N'-[(1E)-1-(4-hydroxyphenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
CID 135517130
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide
CID 135520023
N-[(2-hydroxyphenyl)methylideneamino]-2-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 232434
N-[(2-hydroxyphenyl)methylideneamino]-3-[3-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanamide
CID 232436
2((5-(Benzylthio)-1,3,4-thiadiazol-2-YL)thio)N'-(2-HO-benzylidene)acetohydrazide
CID 135642140
Alr2-IN-3
CID 135548678
(5Z)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172463273
N-[(E)-(2-Hydroxyphenyl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 135599010
(3-Hydroxy-benzylidene-hydrazinocarbonylmethylsulfanyl)aceti c acid (3-hydroxy-benzylidene)-hydrazide
CID 9572687
N'-(2-hydroxybenzylidene)-2-({2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}sulfanyl)acetohydrazide
CID 135431368
(e)-3-((4-Hydroxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 137120234

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 135642138) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is QOSOIJHXYSYELX-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c23-15-8-6-13(7-9-15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-14-4-2-1-3-5-14/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-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(4-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-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135642138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).