(5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H23N3O2S2 — CID 93212149

IUPAC(5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S
InChIInChI=1S/C18H23N3O2S2/c1-23-13-5-8-21-17(22)16(25-18(21)24)14-19-9-11-20(12-10-19)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3/b16-14+
InChIKeyAYBKTTMDZXHXPU-JQIJEIRASA-N
MW377.54 g/mol
LogP2.55
Rot. Bonds6

About (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 93212149) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID93212149
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name(5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S
InChIInChI=1S/C18H23N3O2S2/c1-23-13-5-8-21-17(22)16(25-18(21)24)14-19-9-11-20(12-10-19)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3/b16-14+
InChIKeyAYBKTTMDZXHXPU-JQIJEIRASA-N
XLogP2.55
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5265090
5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260023
3-(3-methoxypropyl)-5-[[1-methyl-4-(4-methylpiperazin-1-yl)-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5100504
3-(3-methoxypropyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3146791
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3722452
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
1-ethyl-5-[(E)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 23429373
5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
CID 6317007
5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720575
(5Z)-3-(3-methoxypropyl)-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473556

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 93212149) is (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S.
What is the InChIKey of (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AYBKTTMDZXHXPU-JQIJEIRASA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-23-13-5-8-21-17(22)16(25-18(21)24)14-19-9-11-20(12-10-19)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3/b16-14+.
What are the key properties of (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxypropyl)-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 93212149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).