diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate

C15H17NO4S — CID 2138685

IUPACdiethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1Sc2ccccc2N1C
InChIInChI=1S/C15H17NO4S/c1-4-19-14(17)12(15(18)20-5-2)13-16(3)10-8-6-7-9-11(10)21-13/h6-9H,4-5H2,1-3H3
InChIKeyGUXDETKWUGYWHI-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.57
Rot. Bonds4

About diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate

diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate (PubChem CID 2138685) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate
PubChem CID2138685
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namediethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1Sc2ccccc2N1C
InChIInChI=1S/C15H17NO4S/c1-4-19-14(17)12(15(18)20-5-2)13-16(3)10-8-6-7-9-11(10)21-13/h6-9H,4-5H2,1-3H3
InChIKeyGUXDETKWUGYWHI-UHFFFAOYSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate (CID 2138685) is diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1Sc2ccccc2N1C.
What is the InChIKey of diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate?
The InChIKey is GUXDETKWUGYWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-4-19-14(17)12(15(18)20-5-2)13-16(3)10-8-6-7-9-11(10)21-13/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate?
diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate has a molecular weight of 307.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate is sourced from PubChem (CID 2138685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).