5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

C20H16ClN3OS2 — CID 3320203

IUPAC5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16ClN3OS2/c1-3-11-24-18(25)17(27-20(24)22-14-7-5-4-6-8-14)19-23(2)15-12-13(21)9-10-16(15)26-19/h3-10,12H,1,11H2,2H3/b19-17?,22-20-
InChIKeyIXNGZRCWYHLWFJ-NODCDYGASA-N
MW413.96 g/mol
LogP5.50
Rot. Bonds3

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

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3320203) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3320203
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16ClN3OS2/c1-3-11-24-18(25)17(27-20(24)22-14-7-5-4-6-8-14)19-23(2)15-12-13(21)9-10-16(15)26-19/h3-10,12H,1,11H2,2H3/b19-17?,22-20-
InChIKeyIXNGZRCWYHLWFJ-NODCDYGASA-N
XLogP5.50
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3320203) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1.
What is the InChIKey of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is IXNGZRCWYHLWFJ-NODCDYGASA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-3-11-24-18(25)17(27-20(24)22-14-7-5-4-6-8-14)19-23(2)15-12-13(21)9-10-16(15)26-19/h3-10,12H,1,11H2,2H3/b19-17?,22-20-.
What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 413.96 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3320203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).