2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole

C21H15ClN2S2 — CID 175031575

IUPAC2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
SMILESClc1cccc(-c2ccc(CSc3nnc(-c4ccccc4)s3)cc2)c1
InChIInChI=1S/C21H15ClN2S2/c22-19-8-4-7-18(13-19)16-11-9-15(10-12-16)14-25-21-24-23-20(26-21)17-5-2-1-3-6-17/h1-13H,14H2
InChIKeyKPQUZUWHFQPSBG-UHFFFAOYSA-N
MW394.95 g/mol
LogP6.82
Rot. Bonds5

About 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole

2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 175031575) has the molecular formula C21H15ClN2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID175031575
Molecular FormulaC21H15ClN2S2
Molecular Weight394.95 g/mol
Exact Mass394.04
IUPAC Name2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
SMILESClc1cccc(-c2ccc(CSc3nnc(-c4ccccc4)s3)cc2)c1
InChIInChI=1S/C21H15ClN2S2/c22-19-8-4-7-18(13-19)16-11-9-15(10-12-16)14-25-21-24-23-20(26-21)17-5-2-1-3-6-17/h1-13H,14H2
InChIKeyKPQUZUWHFQPSBG-UHFFFAOYSA-N
XLogP6.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052
3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007059
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 562782
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 127045767
2-benzylsulfanyl-5-pyrazin-2-yl-1,3,4-thiadiazole
CID 2746820
ethane;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
CID 145125829
2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline
CID 71425347
5-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 68801294
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997181
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5-dichlorobenzenesulfonamide
CID 100557354
[4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 63152339

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole (CID 175031575) is 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole is Clc1cccc(-c2ccc(CSc3nnc(-c4ccccc4)s3)cc2)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is KPQUZUWHFQPSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2S2/c22-19-8-4-7-18(13-19)16-11-9-15(10-12-16)14-25-21-24-23-20(26-21)17-5-2-1-3-6-17/h1-13H,14H2.
What are the key properties of 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 394.95 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 175031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).