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

C17H15N3O3S2 — CID 177373825

IUPAC4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15N3O3S2/c1-20-16(21)15(11-12-5-3-2-4-6-12)24-17(20)19-13-7-9-14(10-8-13)25(18,22)23/h2-11H,1H3,(H2,18,22,23)/b15-11+,19-17+
InChIKeyRLIAVHUKOUDZDN-FFAYTRQJSA-N
MW373.46 g/mol
LogP2.57
Rot. Bonds3

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

4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 177373825) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID177373825
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15N3O3S2/c1-20-16(21)15(11-12-5-3-2-4-6-12)24-17(20)19-13-7-9-14(10-8-13)25(18,22)23/h2-11H,1H3,(H2,18,22,23)/b15-11+,19-17+
InChIKeyRLIAVHUKOUDZDN-FFAYTRQJSA-N
XLogP2.57
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.57
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-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 177373825) is 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is RLIAVHUKOUDZDN-FFAYTRQJSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-20-16(21)15(11-12-5-3-2-4-6-12)24-17(20)19-13-7-9-14(10-8-13)25(18,22)23/h2-11H,1H3,(H2,18,22,23)/b15-11+,19-17+.
What are the key properties of 4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 373.46 g/mol, XLogP of 2.57, 3 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-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 177373825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).