2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone

C17H14ClN3OS2 — CID 110825257

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
SMILESO=C(CNc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)15(22)10-19-16-20-21-17(24-16)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyLDDNMWOMKUDAHW-UHFFFAOYSA-N
MW375.91 g/mol
LogP4.78
Rot. Bonds7

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone (PubChem CID 110825257) has the molecular formula C17H14ClN3OS2 and a molecular weight of 375.91 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
PubChem CID110825257
Molecular FormulaC17H14ClN3OS2
Molecular Weight375.91 g/mol
Exact Mass375.03
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
SMILESO=C(CNc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)15(22)10-19-16-20-21-17(24-16)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyLDDNMWOMKUDAHW-UHFFFAOYSA-N
XLogP4.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827897
1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110826055
3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828856
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 16549557
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829822
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6272121
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone (CID 110825257) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone is O=C(CNc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone?
The InChIKey is LDDNMWOMKUDAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)15(22)10-19-16-20-21-17(24-16)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone has a molecular weight of 375.91 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 110825257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).