2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole

C11H10FN3O3S3 — CID 133425698

IUPAC2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(Sc2cc(OC)cc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C11H10FN3O3S3/c1-3-19-10-13-14-11(21-10)20-8-5-6(18-2)4-7(12)9(8)15(16)17/h4-5H,3H2,1-2H3
InChIKeyOJKVTBVHNQGVRI-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.86
Rot. Bonds6

About 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole

2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole (PubChem CID 133425698) has the molecular formula C11H10FN3O3S3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
PubChem CID133425698
Molecular FormulaC11H10FN3O3S3
Molecular Weight347.42 g/mol
Exact Mass346.99
IUPAC Name2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(Sc2cc(OC)cc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C11H10FN3O3S3/c1-3-19-10-13-14-11(21-10)20-8-5-6(18-2)4-7(12)9(8)15(16)17/h4-5H,3H2,1-2H3
InChIKeyOJKVTBVHNQGVRI-UHFFFAOYSA-N
XLogP3.86
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.86
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'}

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Related Compounds

1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 81154925
2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
CID 133381446
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline
CID 133439115
[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 115383195
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
CID 133341378
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2661390

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole (CID 133425698) is 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole is CCSc1nnc(Sc2cc(OC)cc(F)c2[N+](=O)[O-])s1.
What is the InChIKey of 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is OJKVTBVHNQGVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S3/c1-3-19-10-13-14-11(21-10)20-8-5-6(18-2)4-7(12)9(8)15(16)17/h4-5H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 347.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 133425698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).