4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

C17H13ClN3O3S- — CID 6971143

IUPAC4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H14ClN3O3S/c18-13-5-7-14(8-6-13)19-9-15-20-21-17(24-15)25-10-11-1-3-12(4-2-11)16(22)23/h1-8,19H,9-10H2,(H,22,23)/p-1
InChIKeyDMAUOPRYZBSRSD-UHFFFAOYSA-M
MW374.83 g/mol
LogP2.99
Rot. Bonds7

About 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 6971143) has the molecular formula C17H13ClN3O3S- and a molecular weight of 374.83 g/mol. Its IUPAC name is 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID6971143
Molecular FormulaC17H13ClN3O3S-
Molecular Weight374.83 g/mol
Exact Mass374.04
IUPAC Name4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H14ClN3O3S/c18-13-5-7-14(8-6-13)19-9-15-20-21-17(24-15)25-10-11-1-3-12(4-2-11)16(22)23/h1-8,19H,9-10H2,(H,22,23)/p-1
InChIKeyDMAUOPRYZBSRSD-UHFFFAOYSA-M
XLogP2.99
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 8708400
4-chloro-N-[[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 860773
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502346
2-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6972420
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 3245929
N,N-dimethyl-4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 134010652
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1164607
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 854782

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 6971143) is 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is O=C([O-])c1ccc(CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is DMAUOPRYZBSRSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14ClN3O3S/c18-13-5-7-14(8-6-13)19-9-15-20-21-17(24-15)25-10-11-1-3-12(4-2-11)16(22)23/h1-8,19H,9-10H2,(H,22,23)/p-1.
What are the key properties of 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 374.83 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 6971143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).