5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione

C16H17ClN4OS3 — CID 25484610

IUPAC5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
SMILESC[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H17ClN4OS3/c1-9(12-18-13(20-22-12)16(2,3)4)24-14-19-21(15(23)25-14)11-7-5-10(17)6-8-11/h5-9H,1-4H3/t9-/m1/s1
InChIKeyOFRKTYVTLJPKDA-SECBINFHSA-N
MW412.99 g/mol
LogP5.85
Rot. Bonds4

About 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione

5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione (PubChem CID 25484610) has the molecular formula C16H17ClN4OS3 and a molecular weight of 412.99 g/mol. Its IUPAC name is 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
PubChem CID25484610
Molecular FormulaC16H17ClN4OS3
Molecular Weight412.99 g/mol
Exact Mass412.03
IUPAC Name5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
SMILESC[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H17ClN4OS3/c1-9(12-18-13(20-22-12)16(2,3)4)24-14-19-21(15(23)25-14)11-7-5-10(17)6-8-11/h5-9H,1-4H3/t9-/m1/s1
InChIKeyOFRKTYVTLJPKDA-SECBINFHSA-N
XLogP5.85
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione with MolForge

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Related Compounds

3-tert-butyl-5-[1-[[5-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55578416
3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
CID 99800776
3-tert-butyl-5-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47151089
5-[1-(4-bromophenyl)sulfanylethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 55544989
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 43014629
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18230753
(2S)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8522819
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
CID 55552302
3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole
CID 55544576
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40918359
3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42943634

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione (CID 25484610) is 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione is C[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
The InChIKey is OFRKTYVTLJPKDA-SECBINFHSA-N. The full InChI is InChI=1S/C16H17ClN4OS3/c1-9(12-18-13(20-22-12)16(2,3)4)24-14-19-21(15(23)25-14)11-7-5-10(17)6-8-11/h5-9H,1-4H3/t9-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione has a molecular weight of 412.99 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 25484610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).