N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C18H16N4O3S2 — CID 135597835

IUPACN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1O
InChIInChI=1S/C18H16N4O3S2/c1-25-15-9-12(7-8-14(15)23)10-19-20-16(24)11-26-18-22-21-17(27-18)13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,20,24)
InChIKeyTUEZKWRIUOWPFW-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.16
Rot. Bonds7

About N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 135597835) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID135597835
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1O
InChIInChI=1S/C18H16N4O3S2/c1-25-15-9-12(7-8-14(15)23)10-19-20-16(24)11-26-18-22-21-17(27-18)13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,20,24)
InChIKeyTUEZKWRIUOWPFW-UHFFFAOYSA-N
XLogP3.16
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.16
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

N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204896
N-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204898
N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204915
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135822481
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204919
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204961
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3907728
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19204411
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1414887
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136758788
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3688564
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 135597835) is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)ccc1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is TUEZKWRIUOWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-25-15-9-12(7-8-14(15)23)10-19-20-16(24)11-26-18-22-21-17(27-18)13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,20,24).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 400.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135597835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).