(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H16N2O2S2 — CID 2306337

IUPAC(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/C=C2/Oc3ccccc3N2CC)SC1=S
InChIInChI=1S/C16H16N2O2S2/c1-3-17-11-7-5-6-8-12(11)20-14(17)10-9-13-15(19)18(4-2)16(21)22-13/h5-10H,3-4H2,1-2H3/b13-9-,14-10+
InChIKeyYAORVROFPFPJJU-ZKLMZBBOSA-N
MW332.45 g/mol
LogP3.51
Rot. Bonds3

About (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2306337) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2306337
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/C=C2/Oc3ccccc3N2CC)SC1=S
InChIInChI=1S/C16H16N2O2S2/c1-3-17-11-7-5-6-8-12(11)20-14(17)10-9-13-15(19)18(4-2)16(21)22-13/h5-10H,3-4H2,1-2H3/b13-9-,14-10+
InChIKeyYAORVROFPFPJJU-ZKLMZBBOSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201
3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 140637550
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 123776006
2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88996705
4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 768647
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
(5Z)-5-[(Z)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252865
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 58081931

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2306337) is (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/C=C2/Oc3ccccc3N2CC)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YAORVROFPFPJJU-ZKLMZBBOSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-3-17-11-7-5-6-8-12(11)20-14(17)10-9-13-15(19)18(4-2)16(21)22-13/h5-10H,3-4H2,1-2H3/b13-9-,14-10+.
What are the key properties of (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2306337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).