(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H23NO3S2 — CID 23428386

IUPAC(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C/C2=Cc3cccc(OC)c3OC2)SC1=S
InChIInChI=1S/C20H23NO3S2/c1-3-4-5-6-10-21-19(22)17(26-20(21)25)12-14-11-15-8-7-9-16(23-2)18(15)24-13-14/h7-9,11-12H,3-6,10,13H2,1-2H3/b17-12-
InChIKeyRTJZIPSCJTTYOF-ATVHPVEESA-N
MW389.54 g/mol
LogP4.80
Rot. Bonds7

About (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23428386) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23428386
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Name(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C/C2=Cc3cccc(OC)c3OC2)SC1=S
InChIInChI=1S/C20H23NO3S2/c1-3-4-5-6-10-21-19(22)17(26-20(21)25)12-14-11-15-8-7-9-16(23-2)18(15)24-13-14/h7-9,11-12H,3-6,10,13H2,1-2H3/b17-12-
InChIKeyRTJZIPSCJTTYOF-ATVHPVEESA-N
XLogP4.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428384
(5Z)-3-ethyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428382
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4861900
(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6511282
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605576
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605577
methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195991
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23428386) is (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)/C(=C/C2=Cc3cccc(OC)c3OC2)SC1=S.
What is the InChIKey of (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RTJZIPSCJTTYOF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-3-4-5-6-10-21-19(22)17(26-20(21)25)12-14-11-15-8-7-9-16(23-2)18(15)24-13-14/h7-9,11-12H,3-6,10,13H2,1-2H3/b17-12-.
What are the key properties of (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23428386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).