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

C16H16N2OS3 — CID 6989535

IUPAC(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CC)SC1=S
InChIInChI=1S/C16H16N2OS3/c1-3-17-11-7-5-6-8-12(11)21-14(17)10-9-13-15(19)18(4-2)16(20)22-13/h5-10H,3-4H2,1-2H3/b13-9+,14-10+
InChIKeyKJXKJGBRCAUHMN-UTLPMFLDSA-N
MW348.52 g/mol
LogP4.22
Rot. Bonds3

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

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6989535) has the molecular formula C16H16N2OS3 and a molecular weight of 348.52 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6989535
Molecular FormulaC16H16N2OS3
Molecular Weight348.52 g/mol
Exact Mass348.04
IUPAC Name(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CC)SC1=S
InChIInChI=1S/C16H16N2OS3/c1-3-17-11-7-5-6-8-12(11)21-14(17)10-9-13-15(19)18(4-2)16(20)22-13/h5-10H,3-4H2,1-2H3/b13-9+,14-10+
InChIKeyKJXKJGBRCAUHMN-UTLPMFLDSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.22
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'}

Analyze (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870
(4-ethenylphenyl)methyl 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 165367325
3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 71436868
5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662170
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
3-butyl-5-[2-(3-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115038
5-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3604919

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6989535) is (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CC)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KJXKJGBRCAUHMN-UTLPMFLDSA-N. The full InChI is InChI=1S/C16H16N2OS3/c1-3-17-11-7-5-6-8-12(11)21-14(17)10-9-13-15(19)18(4-2)16(20)22-13/h5-10H,3-4H2,1-2H3/b13-9+,14-10+.
What are the key properties of (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.52 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6989535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).