(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione

C26H19NO3S — CID 91745141

IUPAC(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione
SMILESCCN1/C(=C/C=C2\C(=O)OC(=O)c3ccccc32)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C26H19NO3S/c1-2-27-22-16-18(17-8-4-3-5-9-17)12-14-23(22)31-24(27)15-13-21-19-10-6-7-11-20(19)25(28)30-26(21)29/h3-16H,2H2,1H3/b21-13-,24-15-
InChIKeyJXTYLQNVXMLZHA-ZZWPXBBISA-N
MW425.51 g/mol
LogP5.91
Rot. Bonds3

About (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione

(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione (PubChem CID 91745141) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione
PubChem CID91745141
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Name(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione
SMILESCCN1/C(=C/C=C2\C(=O)OC(=O)c3ccccc32)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C26H19NO3S/c1-2-27-22-16-18(17-8-4-3-5-9-17)12-14-23(22)31-24(27)15-13-21-19-10-6-7-11-20(19)25(28)30-26(21)29/h3-16H,2H2,1H3/b21-13-,24-15-
InChIKeyJXTYLQNVXMLZHA-ZZWPXBBISA-N
XLogP5.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096446
(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione
CID 91743952
(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
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 129441064
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
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
N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide
CID 22886550
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896
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
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
(4Z)-4-[(2Z)-2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-3-phenyl-1,2-oxazol-5-one
CID 58082016

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione?
The IUPAC name of (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione (CID 91745141) is (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione.
What is the SMILES notation for (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione?
The canonical SMILES for (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione is CCN1/C(=C/C=C2\C(=O)OC(=O)c3ccccc32)Sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione?
The InChIKey is JXTYLQNVXMLZHA-ZZWPXBBISA-N. The full InChI is InChI=1S/C26H19NO3S/c1-2-27-22-16-18(17-8-4-3-5-9-17)12-14-23(22)31-24(27)15-13-21-19-10-6-7-11-20(19)25(28)30-26(21)29/h3-16H,2H2,1H3/b21-13-,24-15-.
What are the key properties of (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione?
(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione has a molecular weight of 425.51 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione is sourced from PubChem (CID 91745141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).