N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C16H10F2N2O3S3 — CID 11654506

IUPACN-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C/c2cc(F)ccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H10F2N2O3S3/c17-11-6-7-13(18)10(8-11)9-14-15(21)20(16(24)25-14)19-26(22,23)12-4-2-1-3-5-12/h1-9,19H/b14-9-
InChIKeyLMHPCXRZMUZWLR-ZROIWOOFSA-N
MW412.46 g/mol
LogP3.06
Rot. Bonds4

About N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 11654506) has the molecular formula C16H10F2N2O3S3 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID11654506
Molecular FormulaC16H10F2N2O3S3
Molecular Weight412.46 g/mol
Exact Mass411.98
IUPAC NameN-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C/c2cc(F)ccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H10F2N2O3S3/c17-11-6-7-13(18)10(8-11)9-14-15(21)20(16(24)25-14)19-26(22,23)12-4-2-1-3-5-12/h1-9,19H/b14-9-
InChIKeyLMHPCXRZMUZWLR-ZROIWOOFSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 11654506) is N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1/C(=C/c2cc(F)ccc2F)SC(=S)N1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is LMHPCXRZMUZWLR-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10F2N2O3S3/c17-11-6-7-13(18)10(8-11)9-14-15(21)20(16(24)25-14)19-26(22,23)12-4-2-1-3-5-12/h1-9,19H/b14-9-.
What are the key properties of N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 11654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).