2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

C23H19N3OS2 — CID 7863263

IUPAC2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESCc1cccc(Nc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)s2)c1
InChIInChI=1S/C23H19N3OS2/c1-16-6-5-9-20(14-16)24-22-25-26-23(29-22)28-15-21(27)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyHSOSSEPIZMHZJH-UHFFFAOYSA-N
MW417.56 g/mol
LogP6.23
Rot. Bonds7

About 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 7863263) has the molecular formula C23H19N3OS2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID7863263
Molecular FormulaC23H19N3OS2
Molecular Weight417.56 g/mol
Exact Mass417.10
IUPAC Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESCc1cccc(Nc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)s2)c1
InChIInChI=1S/C23H19N3OS2/c1-16-6-5-9-20(14-16)24-22-25-26-23(29-22)28-15-21(27)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyHSOSSEPIZMHZJH-UHFFFAOYSA-N
XLogP6.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863050
1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863053
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3563699
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2104348
N-[4-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8873910
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 7863263) is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is Cc1cccc(Nc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)s2)c1.
What is the InChIKey of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is HSOSSEPIZMHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS2/c1-16-6-5-9-20(14-16)24-22-25-26-23(29-22)28-15-21(27)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 417.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 7863263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).