2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione

C19H13NO2S — CID 4194904

IUPAC2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
SMILESCN1C(=CC=C2C(=O)c3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C19H13NO2S/c1-20-15-8-4-5-9-16(15)23-17(20)11-10-14-18(21)12-6-2-3-7-13(12)19(14)22/h2-11H,1H3
InChIKeyJDDISWGOSAPJKZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.08
Rot. Bonds1

About 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione

2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione (PubChem CID 4194904) has the molecular formula C19H13NO2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
PubChem CID4194904
Molecular FormulaC19H13NO2S
Molecular Weight319.38 g/mol
Exact Mass319.07
IUPAC Name2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
SMILESCN1C(=CC=C2C(=O)c3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C19H13NO2S/c1-20-15-8-4-5-9-16(15)23-17(20)11-10-14-18(21)12-6-2-3-7-13(12)19(14)22/h2-11H,1H3
InChIKeyJDDISWGOSAPJKZ-UHFFFAOYSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
CID 174089087
CID 174089087
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
(2Z)-2-(dimethoxyphosphorylmethylidene)-3-methyl-1,3-benzothiazole
CID 13484828
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione
CID 91743952
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
The IUPAC name of 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione (CID 4194904) is 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione.
What is the SMILES notation for 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
The canonical SMILES for 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione is CN1C(=CC=C2C(=O)c3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
The InChIKey is JDDISWGOSAPJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c1-20-15-8-4-5-9-16(15)23-17(20)11-10-14-18(21)12-6-2-3-7-13(12)19(14)22/h2-11H,1H3.
What are the key properties of 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione has a molecular weight of 319.38 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione is sourced from PubChem (CID 4194904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).