2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide

C17H15N3O2S2 — CID 3704626

IUPAC2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3n[nH]c(=S)s3)cc2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-22-14-8-2-11(3-9-14)10-15(21)18-13-6-4-12(5-7-13)16-19-20-17(23)24-16/h2-9H,10H2,1H3,(H,18,21)(H,20,23)
InChIKeyAKUBBZPWFPUJQF-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.06
Rot. Bonds5

About 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide

2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide (PubChem CID 3704626) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide
PubChem CID3704626
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3n[nH]c(=S)s3)cc2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-22-14-8-2-11(3-9-14)10-15(21)18-13-6-4-12(5-7-13)16-19-20-17(23)24-16/h2-9H,10H2,1H3,(H,18,21)(H,20,23)
InChIKeyAKUBBZPWFPUJQF-UHFFFAOYSA-N
XLogP4.06
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 8795536
2-(4-methoxyphenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2978424
2-(4-methoxyphenyl)-N-pyridin-4-ylacetamide
CID 4228325
N-(4-methoxyphenyl)-2-pyridin-4-ylacetamide
CID 110697333
2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 110329363
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
N-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]butanamide
CID 17202461
N-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
CID 51048605
N-(4-methoxyphenyl)-2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168785
N-[4-(cyclopropylamino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112979974
N-[4-(2-chloroethyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 114299189
N-[4-(2-aminoethyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 28754535

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide (CID 3704626) is 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide is COc1ccc(CC(=O)Nc2ccc(-c3n[nH]c(=S)s3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide?
The InChIKey is AKUBBZPWFPUJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-22-14-8-2-11(3-9-14)10-15(21)18-13-6-4-12(5-7-13)16-19-20-17(23)24-16/h2-9H,10H2,1H3,(H,18,21)(H,20,23).
What are the key properties of 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide?
2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide has a molecular weight of 357.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 3704626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).