(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C17H15N3O5S2 — CID 18276017

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C17H15N3O5S2/c21-17(24-10-15-18-16(19-25-15)13-6-8-26-11-13)12-2-4-14(5-3-12)20-7-1-9-27(20,22)23/h2-6,8,11H,1,7,9-10H2
InChIKeyIZZQKBQSFUZIID-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.69
Rot. Bonds5

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 18276017) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID18276017
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C17H15N3O5S2/c21-17(24-10-15-18-16(19-25-15)13-6-8-26-11-13)12-2-4-14(5-3-12)20-7-1-9-27(20,22)23/h2-6,8,11H,1,7,9-10H2
InChIKeyIZZQKBQSFUZIID-UHFFFAOYSA-N
XLogP2.69
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099198
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55449882
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55473427
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55422843
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 18276017) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(OCc1nc(-c2ccsc2)no1)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is IZZQKBQSFUZIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c21-17(24-10-15-18-16(19-25-15)13-6-8-26-11-13)12-2-4-14(5-3-12)20-7-1-9-27(20,22)23/h2-6,8,11H,1,7,9-10H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 405.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 18276017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).