4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C26H25N6OS2+ — CID 87873524

IUPAC4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1/SC(=C2SC3=C4C3CCC[N+]24C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H25N6OS2/c1-3-29-19-9-8-16(13-27)12-20(19)30-26-31(15-17-6-4-10-28-14-17)24(33)23(35-26)25-32(2)11-5-7-18-21(32)22(18)34-25/h4,6,8-10,12,14,18,29H,3,5,7,11,15H2,1-2H3/q+1/b25-23?,30-26+
InChIKeyQKTVLBZOMHWGJY-ZWBPIGTRSA-N
MW501.66 g/mol
LogP5.15
Rot. Bonds5

About 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 87873524) has the molecular formula C26H25N6OS2+ and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
PubChem CID87873524
Molecular FormulaC26H25N6OS2+
Molecular Weight501.66 g/mol
Exact Mass501.15
IUPAC Name4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1/SC(=C2SC3=C4C3CCC[N+]24C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H25N6OS2/c1-3-29-19-9-8-16(13-27)12-20(19)30-26-31(15-17-6-4-10-28-14-17)24(33)23(35-26)25-32(2)11-5-7-18-21(32)22(18)34-25/h4,6,8-10,12,14,18,29H,3,5,7,11,15H2,1-2H3/q+1/b25-23?,30-26+
InChIKeyQKTVLBZOMHWGJY-ZWBPIGTRSA-N
XLogP5.15
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 87873524) is 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is CCNc1ccc(C#N)cc1/N=C1/SC(=C2SC3=C4C3CCC[N+]24C)C(=O)N1Cc1cccnc1.
What is the InChIKey of 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is QKTVLBZOMHWGJY-ZWBPIGTRSA-N. The full InChI is InChI=1S/C26H25N6OS2/c1-3-29-19-9-8-16(13-27)12-20(19)30-26-31(15-17-6-4-10-28-14-17)24(33)23(35-26)25-32(2)11-5-7-18-21(32)22(18)34-25/h4,6,8-10,12,14,18,29H,3,5,7,11,15H2,1-2H3/q+1/b25-23?,30-26+.
What are the key properties of 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 501.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-[[5-(6-methyl-8-thia-6-azoniatricyclo[4.3.0.02,9]non-1(9)-en-7-ylidene)-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 87873524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).