(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H21NO3S2 — CID 6181409

IUPAC(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S
InChIInChI=1S/C17H21NO3S2/c1-3-4-5-6-9-18-16(20)15(23-17(18)22)11-12-7-8-13(19)14(10-12)21-2/h7-8,10-11,19H,3-6,9H2,1-2H3/b15-11+
InChIKeyVGNHSROJURPTBL-RVDMUPIBSA-N
MW351.49 g/mol
LogP4.18
Rot. Bonds7

About (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6181409) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6181409
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S
InChIInChI=1S/C17H21NO3S2/c1-3-4-5-6-9-18-16(20)15(23-17(18)22)11-12-7-8-13(19)14(10-12)21-2/h7-8,10-11,19H,3-6,9H2,1-2H3/b15-11+
InChIKeyVGNHSROJURPTBL-RVDMUPIBSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.18
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

Feruloylputrescine
CID 5281796
2,3-Pyrrolidinedione, 4-[(4-hydroxy-3-methoxyphenyl)methylene]-1-methyl-
CID 84572
(Z)-5-(4-Hydroxy-3-methoxybenzylidene)thiazolidine-2,4-dione
CID 5708137
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidin-1-ylcarbonyl)prop-2-enenitrile
CID 1492714
4-Hydroxy-3-methoxycinnamylpiperidine
CID 6450018
Rhodanine, 3-(3,4-dimethoxyphenethyl)-
CID 289100
(2E)-3-(3,4-dimethoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
CID 1537537
5-(4-Hydroxy-3-methoxybenzylidene)rhodanine
CID 2831603
(5E)-5-(4-hydroxy-3-methoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CID 1268919
N-cis-Feruloylputrescine
CID 92339985
3-Benzyl-5-(4-hydroxy-3-methoxy-benzylidene)-2-thioxo-thiazolidin-4-one
CID 1640536
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1389487

Frequently Asked Questions

What is the IUPAC name of (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6181409) is (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S.
What is the InChIKey of (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VGNHSROJURPTBL-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-3-4-5-6-9-18-16(20)15(23-17(18)22)11-12-7-8-13(19)14(10-12)21-2/h7-8,10-11,19H,3-6,9H2,1-2H3/b15-11+.
What are the key properties of (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 351.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-hexyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6181409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).