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

C16H13N3O3S2 — CID 135465735

IUPAC4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIInChI=1S/C16H13N3O3S2/c17-24(21,22)13-8-6-12(7-9-13)18-16-19-15(20)14(23-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+
InChIKeyDNOTZRLHOVNCJM-GXDHUFHOSA-N
MW359.43 g/mol
LogP2.23
Rot. Bonds3

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

4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 135465735) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID135465735
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIInChI=1S/C16H13N3O3S2/c17-24(21,22)13-8-6-12(7-9-13)18-16-19-15(20)14(23-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+
InChIKeyDNOTZRLHOVNCJM-GXDHUFHOSA-N
XLogP2.23
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 135465735) is 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1.
What is the InChIKey of 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is DNOTZRLHOVNCJM-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c17-24(21,22)13-8-6-12(7-9-13)18-16-19-15(20)14(23-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+.
What are the key properties of 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 359.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 135465735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).