5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C18H25ClN4O4S — CID 173069366

IUPAC5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1cc(C=C2SC(=O)NC2=O)c(N2CCC(NCCN)C2)cc1OC.Cl
InChIInChI=1S/C18H24N4O4S.ClH/c1-25-14-7-11(8-16-17(23)21-18(24)27-16)13(9-15(14)26-2)22-6-3-12(10-22)20-5-4-19;/h7-9,12,20H,3-6,10,19H2,1-2H3,(H,21,23,24);1H
InChIKeyOSJPQVIKUKBSNI-UHFFFAOYSA-N
MW428.94 g/mol
LogP1.58
Rot. Bonds7

About 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 173069366) has the molecular formula C18H25ClN4O4S and a molecular weight of 428.94 g/mol. Its IUPAC name is 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID173069366
Molecular FormulaC18H25ClN4O4S
Molecular Weight428.94 g/mol
Exact Mass428.13
IUPAC Name5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1cc(C=C2SC(=O)NC2=O)c(N2CCC(NCCN)C2)cc1OC.Cl
InChIInChI=1S/C18H24N4O4S.ClH/c1-25-14-7-11(8-16-17(23)21-18(24)27-16)13(9-15(14)26-2)22-6-3-12(10-22)20-5-4-19;/h7-9,12,20H,3-6,10,19H2,1-2H3,(H,21,23,24);1H
InChIKeyOSJPQVIKUKBSNI-UHFFFAOYSA-N
XLogP1.58
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069375
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58423122
5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123493788
tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate
CID 87385672
(5Z)-5-[[2-[3-(3-aminopropylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262513
tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate
CID 91157335
5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782233
5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069429
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481
(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89110304
5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069432
(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920385

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 173069366) is 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is COc1cc(C=C2SC(=O)NC2=O)c(N2CCC(NCCN)C2)cc1OC.Cl.
What is the InChIKey of 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is OSJPQVIKUKBSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S.ClH/c1-25-14-7-11(8-16-17(23)21-18(24)27-16)13(9-15(14)26-2)22-6-3-12(10-22)20-5-4-19;/h7-9,12,20H,3-6,10,19H2,1-2H3,(H,21,23,24);1H.
What are the key properties of 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 428.94 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 173069366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).