(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N2O3S2 — CID 58130874

IUPAC(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3CC)SC1=S
InChIInChI=1S/C20H16N2O3S2/c1-3-21-16-8-6-5-7-14(16)15-11-13(9-10-17(15)21)12-18-19(23)22(20(26)27-18)25-24-4-2/h4-12H,2-3H2,1H3/b18-12+
InChIKeyGHHUJDJOPYZCTK-LDADJPATSA-N
MW396.49 g/mol
LogP5.02
Rot. Bonds5

About (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58130874) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58130874
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3CC)SC1=S
InChIInChI=1S/C20H16N2O3S2/c1-3-21-16-8-6-5-7-14(16)15-11-13(9-10-17(15)21)12-18-19(23)22(20(26)27-18)25-24-4-2/h4-12H,2-3H2,1H3/b18-12+
InChIKeyGHHUJDJOPYZCTK-LDADJPATSA-N
XLogP5.02
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(9-ethylcarbazol-3-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6536306
(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095
3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 123146559
(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130972
(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one;bis((5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);bis((5E)-3-ethenylperoxy-5-[[4-(4-methoxy-N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(3Z)-3-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-5-sulfanylidenepyrrolidin-2-one
CID 123225770
(5E)-5-[(9-ethylcarbazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124677543
(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
CID 59760772
2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59685458
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123992202
(5Z)-5-[(9-methylcarbazol-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6065748
(5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2307495
3-[(9-ethylcarbazol-3-yl)methylidene]-1H-indol-2-one
CID 69456553

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58130874) is (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=COON1C(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3CC)SC1=S.
What is the InChIKey of (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GHHUJDJOPYZCTK-LDADJPATSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-3-21-16-8-6-5-7-14(16)15-11-13(9-10-17(15)21)12-18-19(23)22(20(26)27-18)25-24-4-2/h4-12H,2-3H2,1H3/b18-12+.
What are the key properties of (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58130874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).