5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO2S2 — CID 4613534

IUPAC5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCOc1ccc(C=C2SC(=S)N(C(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H25NO2S2/c1-16(2)13-14-26-20-11-9-18(10-12-20)15-21-22(25)24(23(27)28-21)17(3)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3
InChIKeyFOIWUJJUXGJNSI-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.07
Rot. Bonds7

About 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4613534) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4613534
Molecular FormulaC23H25NO2S2
Molecular Weight411.59 g/mol
Exact Mass411.13
IUPAC Name5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCOc1ccc(C=C2SC(=S)N(C(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H25NO2S2/c1-16(2)13-14-26-20-11-9-18(10-12-20)15-21-22(25)24(23(27)28-21)17(3)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3
InChIKeyFOIWUJJUXGJNSI-UHFFFAOYSA-N
XLogP6.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39911233
2-[(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197720
(5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98143185
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422
N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126234989
2-[(5Z)-5-[(4-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197711
N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126278822
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
5-[(3,4-dichlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214658
methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197922
propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198352

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4613534) is 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCOc1ccc(C=C2SC(=S)N(C(C)c3ccccc3)C2=O)cc1.
What is the InChIKey of 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FOIWUJJUXGJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S2/c1-16(2)13-14-26-20-11-9-18(10-12-20)15-21-22(25)24(23(27)28-21)17(3)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3.
What are the key properties of 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).