N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C16H13N3O3S3 — CID 6478124

IUPACN-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1cccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)n1
InChIInChI=1S/C16H13N3O3S3/c1-11-6-5-7-12(17-11)10-14-15(20)19(16(23)24-14)18-25(21,22)13-8-3-2-4-9-13/h2-10,18H,1H3/b14-10+
InChIKeyNCLUUDQVNKPYPO-GXDHUFHOSA-N
MW391.50 g/mol
LogP2.48
Rot. Bonds4

About N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 6478124) has the molecular formula C16H13N3O3S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID6478124
Molecular FormulaC16H13N3O3S3
Molecular Weight391.50 g/mol
Exact Mass391.01
IUPAC NameN-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1cccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)n1
InChIInChI=1S/C16H13N3O3S3/c1-11-6-5-7-12(17-11)10-14-15(20)19(16(23)24-14)18-25(21,22)13-8-3-2-4-9-13/h2-10,18H,1H3/b14-10+
InChIKeyNCLUUDQVNKPYPO-GXDHUFHOSA-N
XLogP2.48
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501551
N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478097
N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
N-[5-[(2,4-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501569
N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 11654506
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
N-[(5E)-5-[(4-chloro-3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478089
(5Z)-5-[(6-methyl-2-pyridinyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334905
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
CID 1417804
N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478098
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348513
4-chloro-N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478102

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 6478124) is N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is Cc1cccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)n1.
What is the InChIKey of N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is NCLUUDQVNKPYPO-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c1-11-6-5-7-12(17-11)10-14-15(20)19(16(23)24-14)18-25(21,22)13-8-3-2-4-9-13/h2-10,18H,1H3/b14-10+.
What are the key properties of N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 391.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6478124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).