(5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one

C19H15N3O2S2 — CID 2065714

IUPAC(5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIInChI=1S/C19H15N3O2S2/c1-2-24-13-8-9-14-16(11-13)26-19(21-14)22-17(23)15(20-18(22)25)10-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25)/b15-10-
InChIKeyNFXVSRUNUUUPQI-GDNBJRDFSA-N
MW381.48 g/mol
LogP3.96
Rot. Bonds4

About (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 2065714) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID2065714
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name(5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIInChI=1S/C19H15N3O2S2/c1-2-24-13-8-9-14-16(11-13)26-19(21-14)22-17(23)15(20-18(22)25)10-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25)/b15-10-
InChIKeyNFXVSRUNUUUPQI-GDNBJRDFSA-N
XLogP3.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (CID 2065714) is (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1.
What is the InChIKey of (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NFXVSRUNUUUPQI-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-2-24-13-8-9-14-16(11-13)26-19(21-14)22-17(23)15(20-18(22)25)10-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25)/b15-10-.
What are the key properties of (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2065714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).