(5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H25N3OS2 — CID 43912895

IUPAC(5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)SC1=S
InChIInChI=1S/C19H25N3OS2/c1-3-15(2)22-18(23)17(25-19(22)24)14-21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3/b17-14-
InChIKeyCBWOXECVVCPDPC-VKAVYKQESA-N
MW375.56 g/mol
LogP3.30
Rot. Bonds5

About (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 43912895) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID43912895
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name(5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)SC1=S
InChIInChI=1S/C19H25N3OS2/c1-3-15(2)22-18(23)17(25-19(22)24)14-21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3/b17-14-
InChIKeyCBWOXECVVCPDPC-VKAVYKQESA-N
XLogP3.30
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.30
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-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92652775
(5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98148294
(5Z)-3-[(2S)-butan-2-yl]-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131269
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99980987
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 29104980
(5Z)-3-[(2S)-butan-2-yl]-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131292
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473754
6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 23429187
5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3867409
(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6260748

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 43912895) is (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)SC1=S.
What is the InChIKey of (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CBWOXECVVCPDPC-VKAVYKQESA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-3-15(2)22-18(23)17(25-19(22)24)14-21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3/b17-14-.
What are the key properties of (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.56 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-benzylpiperazin-1-yl)methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 43912895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).