(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H25NO4S3 — CID 6888473

IUPAC(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCOc1ccccc1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C20H25NO4S3/c1-2-3-4-7-11-25-17-9-6-5-8-15(17)13-18-19(22)21(20(26)27-18)16-10-12-28(23,24)14-16/h5-6,8-9,13,16H,2-4,7,10-12,14H2,1H3/b18-13+/t16-/m0/s1
InChIKeyBDABQPPRZAPDNE-HZGBGQKMSA-N
MW439.62 g/mol
LogP4.03
Rot. Bonds8

About (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6888473) has the molecular formula C20H25NO4S3 and a molecular weight of 439.62 g/mol. Its IUPAC name is (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6888473
Molecular FormulaC20H25NO4S3
Molecular Weight439.62 g/mol
Exact Mass439.09
IUPAC Name(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCOc1ccccc1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C20H25NO4S3/c1-2-3-4-7-11-25-17-9-6-5-8-15(17)13-18-19(22)21(20(26)27-18)16-10-12-28(23,24)14-16/h5-6,8-9,13,16H,2-4,7,10-12,14H2,1H3/b18-13+/t16-/m0/s1
InChIKeyBDABQPPRZAPDNE-HZGBGQKMSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926467
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6582237
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44884534
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
(5Z)-3-cyclohexyl-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346235
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324080
acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75095033
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45047445
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6877859

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6888473) is (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCOc1ccccc1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BDABQPPRZAPDNE-HZGBGQKMSA-N. The full InChI is InChI=1S/C20H25NO4S3/c1-2-3-4-7-11-25-17-9-6-5-8-15(17)13-18-19(22)21(20(26)27-18)16-10-12-28(23,24)14-16/h5-6,8-9,13,16H,2-4,7,10-12,14H2,1H3/b18-13+/t16-/m0/s1.
What are the key properties of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(2-hexoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6888473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).