(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione

C20H15NO4S — CID 91743952

IUPAC(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione
SMILESO=C1OC(=O)c2ccccc2/C1=C/C=C1\Sc2ccccc2N1CCO
InChIInChI=1S/C20H15NO4S/c22-12-11-21-16-7-3-4-8-17(16)26-18(21)10-9-15-13-5-1-2-6-14(13)19(23)25-20(15)24/h1-10,22H,11-12H2/b15-9-,18-10-
InChIKeyQIKMLMXNHQYFJI-XLHPTYDUSA-N
MW365.41 g/mol
LogP3.21
Rot. Bonds3

About (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione

(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione (PubChem CID 91743952) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione
PubChem CID91743952
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione
SMILESO=C1OC(=O)c2ccccc2/C1=C/C=C1\Sc2ccccc2N1CCO
InChIInChI=1S/C20H15NO4S/c22-12-11-21-16-7-3-4-8-17(16)26-18(21)10-9-15-13-5-1-2-6-14(13)19(23)25-20(15)24/h1-10,22H,11-12H2/b15-9-,18-10-
InChIKeyQIKMLMXNHQYFJI-XLHPTYDUSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 102291930
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
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2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
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(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
2-[(2Z)-2-[(2E,4E)-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanol bromide
CID 14177477
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione?
The IUPAC name of (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione (CID 91743952) is (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione.
What is the SMILES notation for (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione?
The canonical SMILES for (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione is O=C1OC(=O)c2ccccc2/C1=C/C=C1\Sc2ccccc2N1CCO.
What is the InChIKey of (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione?
The InChIKey is QIKMLMXNHQYFJI-XLHPTYDUSA-N. The full InChI is InChI=1S/C20H15NO4S/c22-12-11-21-16-7-3-4-8-17(16)26-18(21)10-9-15-13-5-1-2-6-14(13)19(23)25-20(15)24/h1-10,22H,11-12H2/b15-9-,18-10-.
What are the key properties of (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione?
(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione has a molecular weight of 365.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione is sourced from PubChem (CID 91743952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).