(5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H20N4O3S3 — CID 164614087

IUPAC(5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(Cc3nnc(-c4cccnc4SCc4ccccc4)o3)C2=O)cc1
InChIInChI=1S/C26H20N4O3S3/c1-32-19-11-9-17(10-12-19)14-21-25(31)30(26(34)36-21)15-22-28-29-23(33-22)20-8-5-13-27-24(20)35-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3/b21-14-
InChIKeyYNDIKXIURIACDM-STZFKDTASA-N
MW532.67 g/mol
LogP5.83
Rot. Bonds8

About (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 164614087) has the molecular formula C26H20N4O3S3 and a molecular weight of 532.67 g/mol. Its IUPAC name is (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID164614087
Molecular FormulaC26H20N4O3S3
Molecular Weight532.67 g/mol
Exact Mass532.07
IUPAC Name(5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(Cc3nnc(-c4cccnc4SCc4ccccc4)o3)C2=O)cc1
InChIInChI=1S/C26H20N4O3S3/c1-32-19-11-9-17(10-12-19)14-21-25(31)30(26(34)36-21)15-22-28-29-23(33-22)20-8-5-13-27-24(20)35-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3/b21-14-
InChIKeyYNDIKXIURIACDM-STZFKDTASA-N
XLogP5.83
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 164614087) is (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(Cc3nnc(-c4cccnc4SCc4ccccc4)o3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YNDIKXIURIACDM-STZFKDTASA-N. The full InChI is InChI=1S/C26H20N4O3S3/c1-32-19-11-9-17(10-12-19)14-21-25(31)30(26(34)36-21)15-22-28-29-23(33-22)20-8-5-13-27-24(20)35-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3/b21-14-.
What are the key properties of (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 532.67 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 164614087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).