S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate

C11H11N3O3S3 — CID 20846983

IUPACS-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate
SMILESCCSC(=O)CCc1nnc(-c2ccc([N+](=O)[O-])s2)s1
InChIInChI=1S/C11H11N3O3S3/c1-2-18-10(15)6-4-8-12-13-11(20-8)7-3-5-9(19-7)14(16)17/h3,5H,2,4,6H2,1H3
InChIKeyILLLAYAOPHAOEN-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.39
Rot. Bonds6

About S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate

S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate (PubChem CID 20846983) has the molecular formula C11H11N3O3S3 and a molecular weight of 329.43 g/mol. Its IUPAC name is S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate.

Molecular Properties

Compound NameS-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate
PubChem CID20846983
Molecular FormulaC11H11N3O3S3
Molecular Weight329.43 g/mol
Exact Mass329.00
IUPAC NameS-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate
SMILESCCSC(=O)CCc1nnc(-c2ccc([N+](=O)[O-])s2)s1
InChIInChI=1S/C11H11N3O3S3/c1-2-18-10(15)6-4-8-12-13-11(20-8)7-3-5-9(19-7)14(16)17/h3,5H,2,4,6H2,1H3
InChIKeyILLLAYAOPHAOEN-UHFFFAOYSA-N
XLogP3.39
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114033578
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707534
N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine
CID 10667644
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 114033391
2-(4-methylsulfanylphenyl)-5-nitrothiophene
CID 170871521
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2-[2-(5-nitrothiophen-2-yl)phenyl]ethanol
CID 19069460

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate?
The IUPAC name of S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate (CID 20846983) is S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate.
What is the SMILES notation for S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate?
The canonical SMILES for S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate is CCSC(=O)CCc1nnc(-c2ccc([N+](=O)[O-])s2)s1.
What is the InChIKey of S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate?
The InChIKey is ILLLAYAOPHAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S3/c1-2-18-10(15)6-4-8-12-13-11(20-8)7-3-5-9(19-7)14(16)17/h3,5H,2,4,6H2,1H3.
What are the key properties of S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate?
S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate has a molecular weight of 329.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate is sourced from PubChem (CID 20846983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).