4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide

C14H17N3O4S2 — CID 56969255

IUPAC4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide
SMILESNCCN1C(=O)S/C(=C\CCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C14H17N3O4S2/c15-8-9-17-13(18)12(22-14(17)19)3-1-2-10-4-6-11(7-5-10)23(16,20)21/h3-7H,1-2,8-9,15H2,(H2,16,20,21)/b12-3-
InChIKeySCAXSTYTAXQKOY-BASWHVEKSA-N
MW355.44 g/mol
LogP0.80
Rot. Bonds6

About 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide

4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide (PubChem CID 56969255) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide
PubChem CID56969255
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide
SMILESNCCN1C(=O)S/C(=C\CCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C14H17N3O4S2/c15-8-9-17-13(18)12(22-14(17)19)3-1-2-10-4-6-11(7-5-10)23(16,20)21/h3-7H,1-2,8-9,15H2,(H2,16,20,21)/b12-3-
InChIKeySCAXSTYTAXQKOY-BASWHVEKSA-N
XLogP0.80
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]benzenesulfonamide
CID 54940826
(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione
CID 49863169
N-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)-2-pyrrolidin-1-ylacetamide
CID 3240260
4-Methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-benzenesulfonamide
CID 893415
3-(2-Aminoethyl)-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1551244
(5E)-3-(2-aminoethyl)-5-benzylidene-1,3-thiazolidine-2,4-dione
CID 1551242
(5Z)-3-(2-aminoethyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
CID 127024229
4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide
CID 118960687
4-[3-[5-(4,4-Difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]benzenesulfonamide
CID 118960694
4-[3-[5-(4,4-Difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide
CID 118960703
N-[2-[(4-propylphenyl)sulfonylamino]ethyl]acetamide
CID 3719587

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide?
The IUPAC name of 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide (CID 56969255) is 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide?
The canonical SMILES for 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide is NCCN1C(=O)S/C(=C\CCc2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide?
The InChIKey is SCAXSTYTAXQKOY-BASWHVEKSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c15-8-9-17-13(18)12(22-14(17)19)3-1-2-10-4-6-11(7-5-10)23(16,20)21/h3-7H,1-2,8-9,15H2,(H2,16,20,21)/b12-3-.
What are the key properties of 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide?
4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide has a molecular weight of 355.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]propyl]benzenesulfonamide is sourced from PubChem (CID 56969255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).