2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone

C20H15ClFN3O2S2 — CID 110828721

IUPAC2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1c(C(=O)CNc2nnc(SCc3ccccc3Cl)s2)oc2ccc(F)cc12
InChIInChI=1S/C20H15ClFN3O2S2/c1-11-14-8-13(22)6-7-17(14)27-18(11)16(26)9-23-19-24-25-20(29-19)28-10-12-4-2-3-5-15(12)21/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyVZHSJQJCZUSZRW-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.97
Rot. Bonds7

About 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone (PubChem CID 110828721) has the molecular formula C20H15ClFN3O2S2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
PubChem CID110828721
Molecular FormulaC20H15ClFN3O2S2
Molecular Weight447.94 g/mol
Exact Mass447.03
IUPAC Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1c(C(=O)CNc2nnc(SCc3ccccc3Cl)s2)oc2ccc(F)cc12
InChIInChI=1S/C20H15ClFN3O2S2/c1-11-14-8-13(22)6-7-17(14)27-18(11)16(26)9-23-19-24-25-20(29-19)28-10-12-4-2-3-5-15(12)21/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyVZHSJQJCZUSZRW-UHFFFAOYSA-N
XLogP5.97
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110828718
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 18864882
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119177
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 46626511
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573
2-(2-benzoylanilino)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 110828740
2-[[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 110828689
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829271
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110828757

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone (CID 110828721) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone is Cc1c(C(=O)CNc2nnc(SCc3ccccc3Cl)s2)oc2ccc(F)cc12.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone?
The InChIKey is VZHSJQJCZUSZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S2/c1-11-14-8-13(22)6-7-17(14)27-18(11)16(26)9-23-19-24-25-20(29-19)28-10-12-4-2-3-5-15(12)21/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone?
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone has a molecular weight of 447.94 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 110828721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).