2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one

C19H24N2O2S — CID 3126404

IUPAC2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCOc1ccccc1C=C1SC(N2CCCCCC2)=NC1=O
InChIInChI=1S/C19H24N2O2S/c1-2-13-23-16-10-6-5-9-15(16)14-17-18(22)20-19(24-17)21-11-7-3-4-8-12-21/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3
InChIKeyALONRKKJLVBFEJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.32
Rot. Bonds4

About 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one

2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 3126404) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID3126404
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCOc1ccccc1C=C1SC(N2CCCCCC2)=NC1=O
InChIInChI=1S/C19H24N2O2S/c1-2-13-23-16-10-6-5-9-15(16)14-17-18(22)20-19(24-17)21-11-7-3-4-8-12-21/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3
InChIKeyALONRKKJLVBFEJ-UHFFFAOYSA-N
XLogP4.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 21369751
(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 34880029
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 936974
5-[(2-butoxyphenyl)methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904836
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753497
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 2007029
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5Z)-5-[(5-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247657

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 3126404) is 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one is CCCOc1ccccc1C=C1SC(N2CCCCCC2)=NC1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ALONRKKJLVBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-2-13-23-16-10-6-5-9-15(16)14-17-18(22)20-19(24-17)21-11-7-3-4-8-12-21/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3.
What are the key properties of 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 344.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3126404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).