2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone

C17H20Cl2N2O2S — CID 69189531

IUPAC2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone
SMILESCOCCN1N=C(C(C)(C)C)SC1=CC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N2O2S/c1-17(2,3)16-20-21(8-9-23-4)14(24-16)10-13(22)11-6-5-7-12(18)15(11)19/h5-7,10H,8-9H2,1-4H3
InChIKeyBDHGKUAUIDHFEQ-UHFFFAOYSA-N
MW387.33 g/mol
LogP5.07
Rot. Bonds5

About 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone

2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone (PubChem CID 69189531) has the molecular formula C17H20Cl2N2O2S and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone
PubChem CID69189531
Molecular FormulaC17H20Cl2N2O2S
Molecular Weight387.33 g/mol
Exact Mass386.06
IUPAC Name2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone
SMILESCOCCN1N=C(C(C)(C)C)SC1=CC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N2O2S/c1-17(2,3)16-20-21(8-9-23-4)14(24-16)10-13(22)11-6-5-7-12(18)15(11)19/h5-7,10H,8-9H2,1-4H3
InChIKeyBDHGKUAUIDHFEQ-UHFFFAOYSA-N
XLogP5.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone?
The IUPAC name of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone (CID 69189531) is 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone?
The canonical SMILES for 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone is COCCN1N=C(C(C)(C)C)SC1=CC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone?
The InChIKey is BDHGKUAUIDHFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2S/c1-17(2,3)16-20-21(8-9-23-4)14(24-16)10-13(22)11-6-5-7-12(18)15(11)19/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone?
2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone has a molecular weight of 387.33 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(2,3-dichlorophenyl)ethanone is sourced from PubChem (CID 69189531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).