2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C18H16BrN5O2S2 — CID 19204523

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESNc1nnc(SCC(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)s1
InChIInChI=1S/C18H16BrN5O2S2/c19-14-5-1-13(2-6-14)10-26-15-7-3-12(4-8-15)9-21-22-16(25)11-27-18-24-23-17(20)28-18/h1-9H,10-11H2,(H2,20,23)(H,22,25)
InChIKeyOOUITOOUILZVNI-UHFFFAOYSA-N
MW478.40 g/mol
LogP3.70
Rot. Bonds8

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 19204523) has the molecular formula C18H16BrN5O2S2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID19204523
Molecular FormulaC18H16BrN5O2S2
Molecular Weight478.40 g/mol
Exact Mass476.99
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESNc1nnc(SCC(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)s1
InChIInChI=1S/C18H16BrN5O2S2/c19-14-5-1-13(2-6-14)10-26-15-7-3-12(4-8-15)9-21-22-16(25)11-27-18-24-23-17(20)28-18/h1-9H,10-11H2,(H2,20,23)(H,22,25)
InChIKeyOOUITOOUILZVNI-UHFFFAOYSA-N
XLogP3.70
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 19204400
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 135597825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6282245
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194672
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135597827
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 17048004
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6371276
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-bromofuran-2-yl)methylideneamino]acetamide
CID 19204425
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6875423
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 19204523) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is Nc1nnc(SCC(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is OOUITOOUILZVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2S2/c19-14-5-1-13(2-6-14)10-26-15-7-3-12(4-8-15)9-21-22-16(25)11-27-18-24-23-17(20)28-18/h1-9H,10-11H2,(H2,20,23)(H,22,25).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 478.40 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19204523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).