(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C18H21N5O4S2 — CID 97067903

IUPAC(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESC=CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N5O4S2/c1-4-6-23-16(13-5-7-29(24,25)10-13)20-22-18(23)28-9-15-19-21-17(27-15)14-8-11(2)26-12(14)3/h4,8,13H,1,5-7,9-10H2,2-3H3/t13-/m1/s1
InChIKeySEMLNJADADIPEE-CYBMUJFWSA-N
MW435.53 g/mol
LogP2.92
Rot. Bonds7

About (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 97067903) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID97067903
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESC=CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N5O4S2/c1-4-6-23-16(13-5-7-29(24,25)10-13)20-22-18(23)28-9-15-19-21-17(27-15)14-8-11(2)26-12(14)3/h4,8,13H,1,5-7,9-10H2,2-3H3/t13-/m1/s1
InChIKeySEMLNJADADIPEE-CYBMUJFWSA-N
XLogP2.92
TPSA116.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 25363708
3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 24574082
(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 36792871
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 24558629
3-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 43018141
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 92799792
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 38834157
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 31873361
N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45352925
2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 43018140
N-(5-chloro-2-pyridinyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24599185

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 97067903) is (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is C=CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is SEMLNJADADIPEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-4-6-23-16(13-5-7-29(24,25)10-13)20-22-18(23)28-9-15-19-21-17(27-15)14-8-11(2)26-12(14)3/h4,8,13H,1,5-7,9-10H2,2-3H3/t13-/m1/s1.
What are the key properties of (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 435.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97067903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).