3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one

C19H17N3OS2 — CID 123148907

IUPAC3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccccc1
InChIInChI=1S/C19H17N3OS2/c1-3-22-17(23)16(25-19(22)20-13-9-5-4-6-10-13)18-21(2)14-11-7-8-12-15(14)24-18/h4-12H,3H2,1-2H3/b18-16?,20-19-
InChIKeyDZRLDQWVMRKGQL-KSBQLXAVSA-N
MW367.50 g/mol
LogP4.68
Rot. Bonds2

About 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one

3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 123148907) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID123148907
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccccc1
InChIInChI=1S/C19H17N3OS2/c1-3-22-17(23)16(25-19(22)20-13-9-5-4-6-10-13)18-21(2)14-11-7-8-12-15(14)24-18/h4-12H,3H2,1-2H3/b18-16?,20-19-
InChIKeyDZRLDQWVMRKGQL-KSBQLXAVSA-N
XLogP4.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one (CID 123148907) is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccccc1.
What is the InChIKey of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is DZRLDQWVMRKGQL-KSBQLXAVSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-3-22-17(23)16(25-19(22)20-13-9-5-4-6-10-13)18-21(2)14-11-7-8-12-15(14)24-18/h4-12H,3H2,1-2H3/b18-16?,20-19-.
What are the key properties of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one?
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 367.50 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 123148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).