3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile

C29H25N5OS2 — CID 72639893

IUPAC3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile
SMILESCN1C(=C2S/C(=N\c3cc(C#N)ccc3N3CCCC3)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C29H25N5OS2/c1-32-24-11-5-6-12-25(24)36-28(32)26-27(35)34(19-20-9-3-2-4-10-20)29(37-26)31-22-17-21(18-30)13-14-23(22)33-15-7-8-16-33/h2-6,9-14,17H,7-8,15-16,19H2,1H3/b28-26?,31-29-
InChIKeySLNOIFRNXAGPCC-LRFIQNHHSA-N
MW523.69 g/mol
LogP6.33
Rot. Bonds4

About 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile

3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile (PubChem CID 72639893) has the molecular formula C29H25N5OS2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile
PubChem CID72639893
Molecular FormulaC29H25N5OS2
Molecular Weight523.69 g/mol
Exact Mass523.15
IUPAC Name3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile
SMILESCN1C(=C2S/C(=N\c3cc(C#N)ccc3N3CCCC3)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C29H25N5OS2/c1-32-24-11-5-6-12-25(24)36-28(32)26-27(35)34(19-20-9-3-2-4-10-20)29(37-26)31-22-17-21(18-30)13-14-23(22)33-15-7-8-16-33/h2-6,9-14,17H,7-8,15-16,19H2,1H3/b28-26?,31-29-
InChIKeySLNOIFRNXAGPCC-LRFIQNHHSA-N
XLogP6.33
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile (CID 72639893) is 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile is CN1C(=C2S/C(=N\c3cc(C#N)ccc3N3CCCC3)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile?
The InChIKey is SLNOIFRNXAGPCC-LRFIQNHHSA-N. The full InChI is InChI=1S/C29H25N5OS2/c1-32-24-11-5-6-12-25(24)36-28(32)26-27(35)34(19-20-9-3-2-4-10-20)29(37-26)31-22-17-21(18-30)13-14-23(22)33-15-7-8-16-33/h2-6,9-14,17H,7-8,15-16,19H2,1H3/b28-26?,31-29-.
What are the key properties of 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile?
3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile has a molecular weight of 523.69 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 72639893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).