4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C18H17N3O3S2 — CID 177373829

IUPAC4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17N3O3S2/c1-2-21-17(22)16(12-13-6-4-3-5-7-13)25-18(21)20-14-8-10-15(11-9-14)26(19,23)24/h3-12H,2H2,1H3,(H2,19,23,24)/b16-12+,20-18+
InChIKeyYLPDRZAOQZZZHK-UIJPVKIYSA-N
MW387.49 g/mol
LogP2.96
Rot. Bonds4

About 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 177373829) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID177373829
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17N3O3S2/c1-2-21-17(22)16(12-13-6-4-3-5-7-13)25-18(21)20-14-8-10-15(11-9-14)26(19,23)24/h3-12H,2H2,1H3,(H2,19,23,24)/b16-12+,20-18+
InChIKeyYLPDRZAOQZZZHK-UIJPVKIYSA-N
XLogP2.96
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 177373829) is 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is YLPDRZAOQZZZHK-UIJPVKIYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-2-21-17(22)16(12-13-6-4-3-5-7-13)25-18(21)20-14-8-10-15(11-9-14)26(19,23)24/h3-12H,2H2,1H3,(H2,19,23,24)/b16-12+,20-18+.
What are the key properties of 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 387.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 177373829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).