(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H19NO2S2 — CID 6136980

IUPAC(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H19NO2S2/c1-5-19-12-8-6-11(7-9-12)10-13-14(18)17(15(20)21-13)16(2,3)4/h6-10H,5H2,1-4H3/b13-10-
InChIKeyUBJOKPLXGCTSSS-RAXLEYEMSA-N
MW321.47 g/mol
LogP4.09
Rot. Bonds3

About (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136980) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6136980
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H19NO2S2/c1-5-19-12-8-6-11(7-9-12)10-13-14(18)17(15(20)21-13)16(2,3)4/h6-10H,5H2,1-4H3/b13-10-
InChIKeyUBJOKPLXGCTSSS-RAXLEYEMSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.09
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)-3-tert-butyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136098
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872477
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
3-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515150
(5E)-3-(4-ethoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2719603
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136980) is (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1.
What is the InChIKey of (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UBJOKPLXGCTSSS-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-5-19-12-8-6-11(7-9-12)10-13-14(18)17(15(20)21-13)16(2,3)4/h6-10H,5H2,1-4H3/b13-10-.
What are the key properties of (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).