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

C18H16N2O3S2 — CID 58130972

IUPAC(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)/C(=C\c2ccc(N(C)C)c3ccccc23)SC1=S
InChIInChI=1S/C18H16N2O3S2/c1-4-22-23-20-17(21)16(25-18(20)24)11-12-9-10-15(19(2)3)14-8-6-5-7-13(12)14/h4-11H,1H2,2-3H3/b16-11+
InChIKeySXTOFJPYBWKFKX-LFIBNONCSA-N
MW372.47 g/mol
LogP4.11
Rot. Bonds5

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

(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58130972) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58130972
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)/C(=C\c2ccc(N(C)C)c3ccccc23)SC1=S
InChIInChI=1S/C18H16N2O3S2/c1-4-22-23-20-17(21)16(25-18(20)24)11-12-9-10-15(19(2)3)14-8-6-5-7-13(12)14/h4-11H,1H2,2-3H3/b16-11+
InChIKeySXTOFJPYBWKFKX-LFIBNONCSA-N
XLogP4.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130874
(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
3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 123146559
(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528466
N-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126189705
(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2190688
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354584
5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2875442

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58130972) is (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one is C=COON1C(=O)/C(=C\c2ccc(N(C)C)c3ccccc23)SC1=S.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SXTOFJPYBWKFKX-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-4-22-23-20-17(21)16(25-18(20)24)11-12-9-10-15(19(2)3)14-8-6-5-7-13(12)14/h4-11H,1H2,2-3H3/b16-11+.
What are the key properties of (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58130972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).