5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one

C25H19ClFN3OS2 — CID 3720983

IUPAC5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
SMILESCN1C(=C2S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21
InChIInChI=1S/C25H19ClFN3OS2/c1-29-20-15-17(26)7-12-21(20)32-24(29)22-23(31)30(19-10-8-18(27)9-11-19)25(33-22)28-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b24-22?,28-25-
InChIKeyXDKGEHVOPNSAIX-GGSCRPRVSA-N
MW496.03 g/mol
LogP6.57
Rot. Bonds4

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 3720983) has the molecular formula C25H19ClFN3OS2 and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
PubChem CID3720983
Molecular FormulaC25H19ClFN3OS2
Molecular Weight496.03 g/mol
Exact Mass495.06
IUPAC Name5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
SMILESCN1C(=C2S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21
InChIInChI=1S/C25H19ClFN3OS2/c1-29-20-15-17(26)7-12-21(20)32-24(29)22-23(31)30(19-10-8-18(27)9-11-19)25(33-22)28-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b24-22?,28-25-
InChIKeyXDKGEHVOPNSAIX-GGSCRPRVSA-N
XLogP6.57
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.57
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 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (CID 3720983) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is CN1C(=C2S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C2=O)Sc2ccc(Cl)cc21.
What is the InChIKey of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?
The InChIKey is XDKGEHVOPNSAIX-GGSCRPRVSA-N. The full InChI is InChI=1S/C25H19ClFN3OS2/c1-29-20-15-17(26)7-12-21(20)32-24(29)22-23(31)30(19-10-8-18(27)9-11-19)25(33-22)28-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b24-22?,28-25-.
What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 496.03 g/mol, XLogP of 6.57, 4 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)-3-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3720983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).