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

C19H13NO2S — CID 2308227

IUPAC2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
SMILESCN1/C(=C\C=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/b17-11+
InChIKeyJDDISWGOSAPJKZ-GZTJUZNOSA-N
MW319.38 g/mol
LogP4.08
Rot. Bonds1

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

2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione (PubChem CID 2308227) has the molecular formula C19H13NO2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
PubChem CID2308227
Molecular FormulaC19H13NO2S
Molecular Weight319.38 g/mol
Exact Mass319.07
IUPAC Name2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione
SMILESCN1/C(=C\C=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/b17-11+
InChIKeyJDDISWGOSAPJKZ-GZTJUZNOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
The IUPAC name of 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione (CID 2308227) is 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
The canonical SMILES for 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione is CN1/C(=C\C=C2C(=O)c3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
The InChIKey is JDDISWGOSAPJKZ-GZTJUZNOSA-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/b17-11+.
What are the key properties of 2-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione?
2-[(2E)-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-[(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]indene-1,3-dione is sourced from PubChem (CID 2308227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).