3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C30H28N6O3S2 — CID 88915750

IUPAC3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)/C(=C\S)c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H28N6O3S2/c1-4-32-24-15-14-22(17-31)16-25(24)33-30-35(18-21-10-6-5-7-11-21)29(37)28(41-30)20(2)34(3)27(19-40)23-12-8-9-13-26(23)36(38)39/h5-16,19,32,40H,4,18H2,1-3H3/b27-19-,28-20+,33-30-
InChIKeyLUFFHVUXJLMHSK-QDOCEGEFSA-N
MW584.73 g/mol
LogP6.75
Rot. Bonds9

About 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 88915750) has the molecular formula C30H28N6O3S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
PubChem CID88915750
Molecular FormulaC30H28N6O3S2
Molecular Weight584.73 g/mol
Exact Mass584.17
IUPAC Name3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)/C(=C\S)c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H28N6O3S2/c1-4-32-24-15-14-22(17-31)16-25(24)33-30-35(18-21-10-6-5-7-11-21)29(37)28(41-30)20(2)34(3)27(19-40)23-12-8-9-13-26(23)36(38)39/h5-16,19,32,40H,4,18H2,1-3H3/b27-19-,28-20+,33-30-
InChIKeyLUFFHVUXJLMHSK-QDOCEGEFSA-N
XLogP6.75
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)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 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The IUPAC name of 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 88915750) is 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.
What is the SMILES notation for 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The canonical SMILES for 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)/C(=C\S)c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The InChIKey is LUFFHVUXJLMHSK-QDOCEGEFSA-N. The full InChI is InChI=1S/C30H28N6O3S2/c1-4-32-24-15-14-22(17-31)16-25(24)33-30-35(18-21-10-6-5-7-11-21)29(37)28(41-30)20(2)34(3)27(19-40)23-12-8-9-13-26(23)36(38)39/h5-16,19,32,40H,4,18H2,1-3H3/b27-19-,28-20+,33-30-.
What are the key properties of 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 584.73 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-3-benzyl-5-[1-[methyl-[(Z)-1-(2-nitrophenyl)-2-sulfanylethenyl]amino]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 88915750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).