(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H22N2O2S2 — CID 18529066

IUPAC(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(CN3CCCCCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O2S2/c1-22-15-8-6-14(7-9-15)12-16-17(21)20(18(23)24-16)13-19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11,13H2,1H3/b16-12+
InChIKeyYQBJPQXNLODNFA-FOWTUZBSSA-N
MW362.52 g/mol
LogP3.73
Rot. Bonds4

About (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18529066) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18529066
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(CN3CCCCCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O2S2/c1-22-15-8-6-14(7-9-15)12-16-17(21)20(18(23)24-16)13-19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11,13H2,1H3/b16-12+
InChIKeyYQBJPQXNLODNFA-FOWTUZBSSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-3-(pyrrolidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202035
(5E)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-(piperidin-1-ylmethylimino)-1,3-thiazolidin-4-one
CID 6991386
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5369167
5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 2131915
(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1352786
3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3142829

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18529066) is (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(CN3CCCCCC3)C2=O)cc1.
What is the InChIKey of (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YQBJPQXNLODNFA-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-22-15-8-6-14(7-9-15)12-16-17(21)20(18(23)24-16)13-19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11,13H2,1H3/b16-12+.
What are the key properties of (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 362.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18529066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).