2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole

C13H13N3O3S2 — CID 133428482

IUPAC2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESCCOc1cc(Sc2nnc(C3CC3)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S2/c1-2-19-11-7-9(5-6-10(11)16(17)18)20-13-15-14-12(21-13)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyZXBJXINUUMNARK-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.87
Rot. Bonds6

About 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole

2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole (PubChem CID 133428482) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
PubChem CID133428482
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESCCOc1cc(Sc2nnc(C3CC3)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S2/c1-2-19-11-7-9(5-6-10(11)16(17)18)20-13-15-14-12(21-13)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyZXBJXINUUMNARK-UHFFFAOYSA-N
XLogP3.87
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole (CID 133428482) is 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole is CCOc1cc(Sc2nnc(C3CC3)s2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is ZXBJXINUUMNARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-2-19-11-7-9(5-6-10(11)16(17)18)20-13-15-14-12(21-13)8-3-4-8/h5-8H,2-4H2,1H3.
What are the key properties of 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 323.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 133428482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).