2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide

C21H19N3O4S3 — CID 140751554

IUPAC2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)ccc1S(=O)(=O)NC(C)C
InChIInChI=1S/C21H19N3O4S3/c1-11(2)24-31(26,27)18-5-4-13(6-12(18)3)16-10-22-9-14-7-15(28-19(14)16)8-17-20(25)23-21(29)30-17/h4-11,24H,1-3H3,(H,23,25,29)
InChIKeyZLEURXGCIXWONL-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.98
Rot. Bonds5

About 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide

2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 140751554) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID140751554
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC Name2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)ccc1S(=O)(=O)NC(C)C
InChIInChI=1S/C21H19N3O4S3/c1-11(2)24-31(26,27)18-5-4-13(6-12(18)3)16-10-22-9-14-7-15(28-19(14)16)8-17-20(25)23-21(29)30-17/h4-11,24H,1-3H3,(H,23,25,29)
InChIKeyZLEURXGCIXWONL-UHFFFAOYSA-N
XLogP3.98
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide (CID 140751554) is 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide is Cc1cc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)ccc1S(=O)(=O)NC(C)C.
What is the InChIKey of 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZLEURXGCIXWONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-11(2)24-31(26,27)18-5-4-13(6-12(18)3)16-10-22-9-14-7-15(28-19(14)16)8-17-20(25)23-21(29)30-17/h4-11,24H,1-3H3,(H,23,25,29).
What are the key properties of 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide?
2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 140751554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).