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

C17H14FN3O3S2 — CID 177373828

IUPAC4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14FN3O3S2/c1-21-16(22)15(10-11-2-4-12(18)5-3-11)25-17(21)20-13-6-8-14(9-7-13)26(19,23)24/h2-10H,1H3,(H2,19,23,24)/b15-10+,20-17+
InChIKeyURQWXPADGFSHHA-NLYZGASSSA-N
MW391.45 g/mol
LogP2.71
Rot. Bonds3

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

4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 177373828) has the molecular formula C17H14FN3O3S2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID177373828
Molecular FormulaC17H14FN3O3S2
Molecular Weight391.45 g/mol
Exact Mass391.05
IUPAC Name4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H14FN3O3S2/c1-21-16(22)15(10-11-2-4-12(18)5-3-11)25-17(21)20-13-6-8-14(9-7-13)26(19,23)24/h2-10H,1H3,(H2,19,23,24)/b15-10+,20-17+
InChIKeyURQWXPADGFSHHA-NLYZGASSSA-N
XLogP2.71
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.71
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-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 177373828) is 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is CN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is URQWXPADGFSHHA-NLYZGASSSA-N. The full InChI is InChI=1S/C17H14FN3O3S2/c1-21-16(22)15(10-11-2-4-12(18)5-3-11)25-17(21)20-13-6-8-14(9-7-13)26(19,23)24/h2-10H,1H3,(H2,19,23,24)/b15-10+,20-17+.
What are the key properties of 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 177373828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).