(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14N2OS3 — CID 10570403

IUPAC(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccc4ccccc4c3N2C)SC1=S
InChIInChI=1S/C17H14N2OS3/c1-3-19-15(20)14(23-17(19)21)16-18(2)13-11-7-5-4-6-10(11)8-9-12(13)22-16/h4-9H,3H2,1-2H3/b16-14+
InChIKeyYWWKLWPUTNBGMP-JQIJEIRASA-N
MW358.51 g/mol
LogP4.43
Rot. Bonds1

About (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10570403) has the molecular formula C17H14N2OS3 and a molecular weight of 358.51 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10570403
Molecular FormulaC17H14N2OS3
Molecular Weight358.51 g/mol
Exact Mass358.03
IUPAC Name(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccc4ccccc4c3N2C)SC1=S
InChIInChI=1S/C17H14N2OS3/c1-3-19-15(20)14(23-17(19)21)16-18(2)13-11-7-5-4-6-10(11)8-9-12(13)22-16/h4-9H,3H2,1-2H3/b16-14+
InChIKeyYWWKLWPUTNBGMP-JQIJEIRASA-N
XLogP4.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.43
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

(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10337585
3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326568
(5Z)-3-ethyl-5-[(2E)-2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2174846
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 131719817
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59958429
(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3134991
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10570403) is (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\Sc3ccc4ccccc4c3N2C)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YWWKLWPUTNBGMP-JQIJEIRASA-N. The full InChI is InChI=1S/C17H14N2OS3/c1-3-19-15(20)14(23-17(19)21)16-18(2)13-11-7-5-4-6-10(11)8-9-12(13)22-16/h4-9H,3H2,1-2H3/b16-14+.
What are the key properties of (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 358.51 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10570403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).