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

C29H26N6OS2 — CID 10128744

IUPAC5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile
SMILESCN1/C(=C2\S/C(=N\c3ccc(NC4CCCN4)c(C#N)c3)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C29H26N6OS2/c1-34-23-10-5-6-11-24(23)37-28(34)26-27(36)35(18-19-8-3-2-4-9-19)29(38-26)32-21-13-14-22(20(16-21)17-30)33-25-12-7-15-31-25/h2-6,8-11,13-14,16,25,31,33H,7,12,15,18H2,1H3/b28-26+,32-29-
InChIKeyDBCUKMHKDPOJOF-VIAQMVAKSA-N
MW538.70 g/mol
LogP5.85
Rot. Bonds5

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

5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile (PubChem CID 10128744) has the molecular formula C29H26N6OS2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile.

Molecular Properties

Compound Name5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile
PubChem CID10128744
Molecular FormulaC29H26N6OS2
Molecular Weight538.70 g/mol
Exact Mass538.16
IUPAC Name5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile
SMILESCN1/C(=C2\S/C(=N\c3ccc(NC4CCCN4)c(C#N)c3)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C29H26N6OS2/c1-34-23-10-5-6-11-24(23)37-28(34)26-27(36)35(18-19-8-3-2-4-9-19)29(38-26)32-21-13-14-22(20(16-21)17-30)33-25-12-7-15-31-25/h2-6,8-11,13-14,16,25,31,33H,7,12,15,18H2,1H3/b28-26+,32-29-
InChIKeyDBCUKMHKDPOJOF-VIAQMVAKSA-N
XLogP5.85
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile?
The IUPAC name of 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile (CID 10128744) is 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile.
What is the SMILES notation for 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile?
The canonical SMILES for 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile is CN1/C(=C2\S/C(=N\c3ccc(NC4CCCN4)c(C#N)c3)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile?
The InChIKey is DBCUKMHKDPOJOF-VIAQMVAKSA-N. The full InChI is InChI=1S/C29H26N6OS2/c1-34-23-10-5-6-11-24(23)37-28(34)26-27(36)35(18-19-8-3-2-4-9-19)29(38-26)32-21-13-14-22(20(16-21)17-30)33-25-12-7-15-31-25/h2-6,8-11,13-14,16,25,31,33H,7,12,15,18H2,1H3/b28-26+,32-29-.
What are the key properties of 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile?
5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile has a molecular weight of 538.70 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-(pyrrolidin-2-ylamino)benzonitrile is sourced from PubChem (CID 10128744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).