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

C13H14BrN5O3S2 — CID 135597829

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1O
InChIInChI=1S/C13H14BrN5O3S2/c1-2-22-9-4-7(3-8(14)11(9)21)5-16-17-10(20)6-23-13-19-18-12(15)24-13/h3-5,21H,2,6H2,1H3,(H2,15,18)(H,17,20)
InChIKeyFUOAUDYKBJJZTO-UHFFFAOYSA-N
MW432.33 g/mol
LogP2.23
Rot. Bonds7

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135597829) has the molecular formula C13H14BrN5O3S2 and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135597829
Molecular FormulaC13H14BrN5O3S2
Molecular Weight432.33 g/mol
Exact Mass430.97
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1O
InChIInChI=1S/C13H14BrN5O3S2/c1-2-22-9-4-7(3-8(14)11(9)21)5-16-17-10(20)6-23-13-19-18-12(15)24-13/h3-5,21H,2,6H2,1H3,(H2,15,18)(H,17,20)
InChIKeyFUOAUDYKBJJZTO-UHFFFAOYSA-N
XLogP2.23
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-5-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19204485
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 19204400
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135597827
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 135933652
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135606100
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19204448
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 135597825
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 135597829) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1O.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is FUOAUDYKBJJZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3S2/c1-2-22-9-4-7(3-8(14)11(9)21)5-16-17-10(20)6-23-13-19-18-12(15)24-13/h3-5,21H,2,6H2,1H3,(H2,15,18)(H,17,20).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 432.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135597829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).