(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H22N2OS2 — CID 2259718

IUPAC(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/C=C2\C=CN(CC)c3ccccc32)SC1=S
InChIInChI=1S/C20H22N2OS2/c1-3-5-13-22-19(23)18(25-20(22)24)11-10-15-12-14-21(4-2)17-9-7-6-8-16(15)17/h6-12,14H,3-5,13H2,1-2H3/b15-10+,18-11-
InChIKeyDQNDRISGCIKXMN-APPSXPISSA-N
MW370.54 g/mol
LogP4.97
Rot. Bonds5

About (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2259718) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2259718
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/C=C2\C=CN(CC)c3ccccc32)SC1=S
InChIInChI=1S/C20H22N2OS2/c1-3-5-13-22-19(23)18(25-20(22)24)11-10-15-12-14-21(4-2)17-9-7-6-8-16(15)17/h6-12,14H,3-5,13H2,1-2H3/b15-10+,18-11-
InChIKeyDQNDRISGCIKXMN-APPSXPISSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 10143112
2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid
CID 59886039
3-butyl-5-[2-(3-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115038
4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662170
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 100982111
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2259718) is (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/C=C2\C=CN(CC)c3ccccc32)SC1=S.
What is the InChIKey of (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DQNDRISGCIKXMN-APPSXPISSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-3-5-13-22-19(23)18(25-20(22)24)11-10-15-12-14-21(4-2)17-9-7-6-8-16(15)17/h6-12,14H,3-5,13H2,1-2H3/b15-10+,18-11-.
What are the key properties of (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 370.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2259718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).