(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C17H11N3O3S2 — CID 8738802

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C17H11N3O3S2/c21-16(6-5-15-18-12-3-1-2-4-13(12)25-15)22-9-14-19-17(20-23-14)11-7-8-24-10-11/h1-8,10H,9H2/b6-5+
InChIKeyDUBNGGYSASYHGM-AATRIKPKSA-N
MW369.43 g/mol
LogP4.16
Rot. Bonds5

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8738802) has the molecular formula C17H11N3O3S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8738802
Molecular FormulaC17H11N3O3S2
Molecular Weight369.43 g/mol
Exact Mass369.02
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C17H11N3O3S2/c21-16(6-5-15-18-12-3-1-2-4-13(12)25-15)22-9-14-19-17(20-23-14)11-7-8-24-10-11/h1-8,10H,9H2/b6-5+
InChIKeyDUBNGGYSASYHGM-AATRIKPKSA-N
XLogP4.16
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384943
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636716
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7904987
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55326197
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8567018
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527372

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8738802) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2s1)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is DUBNGGYSASYHGM-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11N3O3S2/c21-16(6-5-15-18-12-3-1-2-4-13(12)25-15)22-9-14-19-17(20-23-14)11-7-8-24-10-11/h1-8,10H,9H2/b6-5+.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 369.43 g/mol, XLogP of 4.16, 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 (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8738802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).