N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide

C21H19N3O5S2 — CID 140751541

IUPACN-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)cc1
InChIInChI=1S/C21H19N3O5S2/c1-21(2,3)24-31(27,28)15-6-4-12(5-7-15)16-11-22-10-13-8-14(29-18(13)16)9-17-19(25)23-20(26)30-17/h4-11,24H,1-3H3,(H,23,25,26)
InChIKeyOPXBBYCVZDFBED-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.90
Rot. Bonds4

About N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide

N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide (PubChem CID 140751541) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide
PubChem CID140751541
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC NameN-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)cc1
InChIInChI=1S/C21H19N3O5S2/c1-21(2,3)24-31(27,28)15-6-4-12(5-7-15)16-11-22-10-13-8-14(29-18(13)16)9-17-19(25)23-20(26)30-17/h4-11,24H,1-3H3,(H,23,25,26)
InChIKeyOPXBBYCVZDFBED-UHFFFAOYSA-N
XLogP3.90
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide (CID 140751541) is N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2cncc3cc(C=C4SC(=O)NC4=O)oc23)cc1.
What is the InChIKey of N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
The InChIKey is OPXBBYCVZDFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-21(2,3)24-31(27,28)15-6-4-12(5-7-15)16-11-22-10-13-8-14(29-18(13)16)9-17-19(25)23-20(26)30-17/h4-11,24H,1-3H3,(H,23,25,26).
What are the key properties of N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide?
N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide has a molecular weight of 457.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzenesulfonamide is sourced from PubChem (CID 140751541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).