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

C17H13FN2O3S3 — CID 6515345

IUPACN-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccc(F)c3)SC2=S)cc1
InChIInChI=1S/C17H13FN2O3S3/c1-11-5-7-14(8-6-11)26(22,23)19-20-16(21)15(25-17(20)24)10-12-3-2-4-13(18)9-12/h2-10,19H,1H3/b15-10-
InChIKeyHGARMNQFOGNNAX-GDNBJRDFSA-N
MW408.50 g/mol
LogP3.23
Rot. Bonds4

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

N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 6515345) has the molecular formula C17H13FN2O3S3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID6515345
Molecular FormulaC17H13FN2O3S3
Molecular Weight408.50 g/mol
Exact Mass408.01
IUPAC NameN-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccc(F)c3)SC2=S)cc1
InChIInChI=1S/C17H13FN2O3S3/c1-11-5-7-14(8-6-11)26(22,23)19-20-16(21)15(25-17(20)24)10-12-3-2-4-13(18)9-12/h2-10,19H,1H3/b15-10-
InChIKeyHGARMNQFOGNNAX-GDNBJRDFSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.23
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-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide (CID 6515345) is N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccc(F)c3)SC2=S)cc1.
What is the InChIKey of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is HGARMNQFOGNNAX-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13FN2O3S3/c1-11-5-7-14(8-6-11)26(22,23)19-20-16(21)15(25-17(20)24)10-12-3-2-4-13(18)9-12/h2-10,19H,1H3/b15-10-.
What are the key properties of N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6515345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).