2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C18H16BrN3O2S2 — CID 18864397

IUPAC2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(CSc2nnc(NC(=O)COc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C18H16BrN3O2S2/c1-12-3-2-4-13(9-12)11-25-18-22-21-17(26-18)20-16(23)10-24-15-7-5-14(19)6-8-15/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeySUWYHKGXGQLMMV-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.92
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 18864397) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID18864397
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(CSc2nnc(NC(=O)COc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C18H16BrN3O2S2/c1-12-3-2-4-13(9-12)11-25-18-22-21-17(26-18)20-16(23)10-24-15-7-5-14(19)6-8-15/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeySUWYHKGXGQLMMV-UHFFFAOYSA-N
XLogP4.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4699584
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3304160
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 18864397) is 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(CSc2nnc(NC(=O)COc3ccc(Br)cc3)s2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SUWYHKGXGQLMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-12-3-2-4-13(9-12)11-25-18-22-21-17(26-18)20-16(23)10-24-15-7-5-14(19)6-8-15/h2-9H,10-11H2,1H3,(H,20,21,23).
What are the key properties of 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 450.38 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 18864397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).