3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

C17H17N3O3S3 — CID 46626575

IUPAC3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3csc(-c4ccccc4)n3)o2)C1
InChIInChI=1S/C17H17N3O3S3/c21-26(22)7-6-12(11-26)8-15-19-20-17(23-15)25-10-14-9-24-16(18-14)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10-11H2
InChIKeyKLYRZEXNXRMEAV-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.46
Rot. Bonds6

About 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (PubChem CID 46626575) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
PubChem CID46626575
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC Name3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3csc(-c4ccccc4)n3)o2)C1
InChIInChI=1S/C17H17N3O3S3/c21-26(22)7-6-12(11-26)8-15-19-20-17(23-15)25-10-14-9-24-16(18-14)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10-11H2
InChIKeyKLYRZEXNXRMEAV-UHFFFAOYSA-N
XLogP3.46
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25378265
3-[[5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626526
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
3-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60603594
3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60541225
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
3-[[5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015554
3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015514
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
CID 9379388
(3R)-3-[[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30348895
3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60585460
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
CID 41060758

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (CID 46626575) is 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nnc(SCc3csc(-c4ccccc4)n3)o2)C1.
What is the InChIKey of 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is KLYRZEXNXRMEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S3/c21-26(22)7-6-12(11-26)8-15-19-20-17(23-15)25-10-14-9-24-16(18-14)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10-11H2.
What are the key properties of 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 407.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 46626575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).