5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one

C28H22N4OS2 — CID 3449599

IUPAC5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=C2S/C(=N/c3ccc4ncccc4c3)N(CCc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C28H22N4OS2/c1-31-23-11-5-6-12-24(23)34-27(31)25-26(33)32(17-15-19-8-3-2-4-9-19)28(35-25)30-21-13-14-22-20(18-21)10-7-16-29-22/h2-14,16,18H,15,17H2,1H3/b27-25?,30-28+
InChIKeyPHOMBXLJRPJHFV-ZZMPWDLGSA-N
MW494.65 g/mol
LogP6.45
Rot. Bonds4

About 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one

5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (PubChem CID 3449599) has the molecular formula C28H22N4OS2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
PubChem CID3449599
Molecular FormulaC28H22N4OS2
Molecular Weight494.65 g/mol
Exact Mass494.12
IUPAC Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=C2S/C(=N/c3ccc4ncccc4c3)N(CCc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C28H22N4OS2/c1-31-23-11-5-6-12-24(23)34-27(31)25-26(33)32(17-15-19-8-3-2-4-9-19)28(35-25)30-21-13-14-22-20(18-21)10-7-16-29-22/h2-14,16,18H,15,17H2,1H3/b27-25?,30-28+
InChIKeyPHOMBXLJRPJHFV-ZZMPWDLGSA-N
XLogP6.45
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (CID 3449599) is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is CN1C(=C2S/C(=N/c3ccc4ncccc4c3)N(CCc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The InChIKey is PHOMBXLJRPJHFV-ZZMPWDLGSA-N. The full InChI is InChI=1S/C28H22N4OS2/c1-31-23-11-5-6-12-24(23)34-27(31)25-26(33)32(17-15-19-8-3-2-4-9-19)28(35-25)30-21-13-14-22-20(18-21)10-7-16-29-22/h2-14,16,18H,15,17H2,1H3/b27-25?,30-28+.
What are the key properties of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one has a molecular weight of 494.65 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3449599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).