2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole

C27H23ClN2O2S — CID 71573856

IUPAC2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SC3C=C(c4ccc(Cl)cc4)Oc4ccccc43)o2)cc1
InChIInChI=1S/C27H23ClN2O2S/c1-27(2,3)19-12-8-18(9-13-19)25-29-30-26(32-25)33-24-16-23(17-10-14-20(28)15-11-17)31-22-7-5-4-6-21(22)24/h4-16,24H,1-3H3
InChIKeyWEPIUHYDHNPKAW-UHFFFAOYSA-N
MW475.01 g/mol
LogP7.95
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole (PubChem CID 71573856) has the molecular formula C27H23ClN2O2S and a molecular weight of 475.01 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole
PubChem CID71573856
Molecular FormulaC27H23ClN2O2S
Molecular Weight475.01 g/mol
Exact Mass474.12
IUPAC Name2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SC3C=C(c4ccc(Cl)cc4)Oc4ccccc43)o2)cc1
InChIInChI=1S/C27H23ClN2O2S/c1-27(2,3)19-12-8-18(9-13-19)25-29-30-26(32-25)33-24-16-23(17-10-14-20(28)15-11-17)31-22-7-5-4-6-21(22)24/h4-16,24H,1-3H3
InChIKeyWEPIUHYDHNPKAW-UHFFFAOYSA-N
XLogP7.95
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7562624
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 24500364
(4R)-4-(4-chlorophenyl)-2-phenyl-4H-chromene
CID 71763257
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 55371040
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984
2-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850624
(4S)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 51983842

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole (CID 71573856) is 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(SC3C=C(c4ccc(Cl)cc4)Oc4ccccc43)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole?
The InChIKey is WEPIUHYDHNPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2S/c1-27(2,3)19-12-8-18(9-13-19)25-29-30-26(32-25)33-24-16-23(17-10-14-20(28)15-11-17)31-22-7-5-4-6-21(22)24/h4-16,24H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole has a molecular weight of 475.01 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-4H-chromen-4-yl]sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71573856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).