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

C18H23ClN2O3S — CID 69188299

IUPAC2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOCCN1N=C(C(C)(C)C)SC1=CC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H23ClN2O3S/c1-18(2,3)17-20-21(8-9-23-4)16(25-17)11-14(22)13-10-12(19)6-7-15(13)24-5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyRVSMUAKPMRLZLF-UHFFFAOYSA-N
MW382.91 g/mol
LogP4.43
Rot. Bonds6

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

2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 69188299) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID69188299
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOCCN1N=C(C(C)(C)C)SC1=CC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H23ClN2O3S/c1-18(2,3)17-20-21(8-9-23-4)16(25-17)11-14(22)13-10-12(19)6-7-15(13)24-5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyRVSMUAKPMRLZLF-UHFFFAOYSA-N
XLogP4.43
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone
CID 69188939
(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 87719624
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
CID 69322304
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
5-chloro-2-methoxybenzoate
CID 6933314
4-chloro-2-[2,2-dichloro-1-(5-chloro-2-methoxyphenyl)ethenyl]-1-methoxybenzene
CID 3015769
5-chloro-2-methoxy-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 670791

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (CID 69188299) is 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is COCCN1N=C(C(C)(C)C)SC1=CC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is RVSMUAKPMRLZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-18(2,3)17-20-21(8-9-23-4)16(25-17)11-14(22)13-10-12(19)6-7-15(13)24-5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 382.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 69188299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).