(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H31NO3S2 — CID 43833901

IUPAC(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCN1C(=O)/C(=C/c2ccc(OCCO)cc2)SC1=S
InChIInChI=1S/C22H31NO3S2/c1-2-3-4-5-6-7-8-9-14-23-21(25)20(28-22(23)27)17-18-10-12-19(13-11-18)26-16-15-24/h10-13,17,24H,2-9,14-16H2,1H3/b20-17-
InChIKeyVOIOAOLOJWJCNT-JZJYNLBNSA-N
MW421.63 g/mol
LogP5.40
Rot. Bonds13

About (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 43833901) has the molecular formula C22H31NO3S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID43833901
Molecular FormulaC22H31NO3S2
Molecular Weight421.63 g/mol
Exact Mass421.17
IUPAC Name(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCN1C(=O)/C(=C/c2ccc(OCCO)cc2)SC1=S
InChIInChI=1S/C22H31NO3S2/c1-2-3-4-5-6-7-8-9-14-23-21(25)20(28-22(23)27)17-18-10-12-19(13-11-18)26-16-15-24/h10-13,17,24H,2-9,14-16H2,1H3/b20-17-
InChIKeyVOIOAOLOJWJCNT-JZJYNLBNSA-N
XLogP5.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
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-heptyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833899
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
pentyl 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 6203573
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
[4-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 4650445
pentyl 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4759051
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 43833901) is (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCN1C(=O)/C(=C/c2ccc(OCCO)cc2)SC1=S.
What is the InChIKey of (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VOIOAOLOJWJCNT-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H31NO3S2/c1-2-3-4-5-6-7-8-9-14-23-21(25)20(28-22(23)27)17-18-10-12-19(13-11-18)26-16-15-24/h10-13,17,24H,2-9,14-16H2,1H3/b20-17-.
What are the key properties of (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 421.63 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 43833901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).