(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C19H15N3O3S3 — CID 41148663

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCc2nnc(-c3cccs3)o2)n1
InChIInChI=1S/C19H15N3O3S3/c1-12-10-27-19(20-12)28-11-13-5-2-3-6-14(13)18(23)24-9-16-21-22-17(25-16)15-7-4-8-26-15/h2-8,10H,9,11H2,1H3
InChIKeyCKXMTSSKKRXFQD-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.21
Rot. Bonds7

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 41148663) has the molecular formula C19H15N3O3S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID41148663
Molecular FormulaC19H15N3O3S3
Molecular Weight429.55 g/mol
Exact Mass429.03
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCc2nnc(-c3cccs3)o2)n1
InChIInChI=1S/C19H15N3O3S3/c1-12-10-27-19(20-12)28-11-13-5-2-3-6-14(13)18(23)24-9-16-21-22-17(25-16)15-7-4-8-26-15/h2-8,10H,9,11H2,1H3
InChIKeyCKXMTSSKKRXFQD-UHFFFAOYSA-N
XLogP5.21
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362088
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
CID 43092573
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 8792206
2-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]acetamide
CID 75390973
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18081010
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408019
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7679041
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607109
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362120
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 2651720
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
CID 39920834

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 41148663) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccccc2C(=O)OCc2nnc(-c3cccs3)o2)n1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is CKXMTSSKKRXFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S3/c1-12-10-27-19(20-12)28-11-13-5-2-3-6-14(13)18(23)24-9-16-21-22-17(25-16)15-7-4-8-26-15/h2-8,10H,9,11H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 429.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 41148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).