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

C20H18N2O2S3 — CID 1326568

IUPAC3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=CC=C2Sc3ccc4ccccc4c3N2CCO)SC1=S
InChIInChI=1S/C20H18N2O2S3/c1-2-21-19(24)16(27-20(21)25)9-10-17-22(11-12-23)18-14-6-4-3-5-13(14)7-8-15(18)26-17/h3-10,23H,2,11-12H2,1H3
InChIKeyOBDZXKUEZRGZQN-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.35
Rot. Bonds4

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

3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1326568) has the molecular formula C20H18N2O2S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1326568
Molecular FormulaC20H18N2O2S3
Molecular Weight414.58 g/mol
Exact Mass414.05
IUPAC Name3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=CC=C2Sc3ccc4ccccc4c3N2CCO)SC1=S
InChIInChI=1S/C20H18N2O2S3/c1-2-21-19(24)16(27-20(21)25)9-10-17-22(11-12-23)18-14-6-4-3-5-13(14)7-8-15(18)26-17/h3-10,23H,2,11-12H2,1H3
InChIKeyOBDZXKUEZRGZQN-UHFFFAOYSA-N
XLogP4.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
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-[(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
(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
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
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
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
N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 163355528

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1326568) is 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3ccc4ccccc4c3N2CCO)SC1=S.
What is the InChIKey of 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OBDZXKUEZRGZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S3/c1-2-21-19(24)16(27-20(21)25)9-10-17-22(11-12-23)18-14-6-4-3-5-13(14)7-8-15(18)26-17/h3-10,23H,2,11-12H2,1H3.
What are the key properties of 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1326568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).