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

C16H19NO3S2 — CID 6078884

IUPAC(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S
InChIInChI=1S/C16H19NO3S2/c1-3-4-5-8-17-15(19)14(22-16(17)21)10-11-6-7-12(18)13(9-11)20-2/h6-7,9-10,18H,3-5,8H2,1-2H3/b14-10+
InChIKeyVQGHRWDNIWMIPB-GXDHUFHOSA-N
MW337.47 g/mol
LogP3.79
Rot. Bonds6

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

(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6078884) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6078884
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S
InChIInChI=1S/C16H19NO3S2/c1-3-4-5-8-17-15(19)14(22-16(17)21)10-11-6-7-12(18)13(9-11)20-2/h6-7,9-10,18H,3-5,8H2,1-2H3/b14-10+
InChIKeyVQGHRWDNIWMIPB-GXDHUFHOSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6078884) is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VQGHRWDNIWMIPB-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-3-4-5-8-17-15(19)14(22-16(17)21)10-11-6-7-12(18)13(9-11)20-2/h6-7,9-10,18H,3-5,8H2,1-2H3/b14-10+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 337.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6078884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).