3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H26N2O4S3 — CID 131719817

IUPAC3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3c(ccc4ccccc34)N2CCOCCOCCOC)SC1=S
InChIInChI=1S/C23H26N2O4S3/c1-3-24-21(26)20(32-23(24)30)22-25(10-11-28-14-15-29-13-12-27-2)18-9-8-16-6-4-5-7-17(16)19(18)31-22/h4-9H,3,10-15H2,1-2H3
InChIKeyFMHSNWNKZURDGW-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.48
Rot. Bonds10

About 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 131719817) has the molecular formula C23H26N2O4S3 and a molecular weight of 490.67 g/mol. Its IUPAC name is 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID131719817
Molecular FormulaC23H26N2O4S3
Molecular Weight490.67 g/mol
Exact Mass490.11
IUPAC Name3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3c(ccc4ccccc34)N2CCOCCOCCOC)SC1=S
InChIInChI=1S/C23H26N2O4S3/c1-3-24-21(26)20(32-23(24)30)22-25(10-11-28-14-15-29-13-12-27-2)18-9-8-16-6-4-5-7-17(16)19(18)31-22/h4-9H,3,10-15H2,1-2H3
InChIKeyFMHSNWNKZURDGW-UHFFFAOYSA-N
XLogP4.48
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 91738691
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 59986156
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 147555196
(5E)-5-(3-butyl-4,5-diphenyl-1,3-thiazol-2-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58690655
N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,4-dihydroquinoxalin-2-one
CID 104566166

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3c(ccc4ccccc34)N2CCOCCOCCOC)SC1=S.
What is the InChIKey of 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FMHSNWNKZURDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S3/c1-3-24-21(26)20(32-23(24)30)22-25(10-11-28-14-15-29-13-12-27-2)18-9-8-16-6-4-5-7-17(16)19(18)31-22/h4-9H,3,10-15H2,1-2H3.
What are the key properties of 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.67 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[g][1,3]benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 131719817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).