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

C19H27ClN4O4S — CID 173069375

IUPAC5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1cc(C=C2SC(=O)NC2=O)c(N2CC[C@H](NCCCN)C2)cc1OC.Cl
InChIInChI=1S/C19H26N4O4S.ClH/c1-26-15-8-12(9-17-18(24)22-19(25)28-17)14(10-16(15)27-2)23-7-4-13(11-23)21-6-3-5-20;/h8-10,13,21H,3-7,11,20H2,1-2H3,(H,22,24,25);1H/t13-;/m0./s1
InChIKeyBWOQSUVULRUMLM-ZOWNYOTGSA-N
MW442.97 g/mol
LogP1.97
Rot. Bonds8

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

5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 173069375) has the molecular formula C19H27ClN4O4S and a molecular weight of 442.97 g/mol. Its IUPAC name is 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID173069375
Molecular FormulaC19H27ClN4O4S
Molecular Weight442.97 g/mol
Exact Mass442.14
IUPAC Name5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1cc(C=C2SC(=O)NC2=O)c(N2CC[C@H](NCCCN)C2)cc1OC.Cl
InChIInChI=1S/C19H26N4O4S.ClH/c1-26-15-8-12(9-17-18(24)22-19(25)28-17)14(10-16(15)27-2)23-7-4-13(11-23)21-6-3-5-20;/h8-10,13,21H,3-7,11,20H2,1-2H3,(H,22,24,25);1H/t13-;/m0./s1
InChIKeyBWOQSUVULRUMLM-ZOWNYOTGSA-N
XLogP1.97
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 51.97
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 173069375) is 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is COc1cc(C=C2SC(=O)NC2=O)c(N2CC[C@H](NCCCN)C2)cc1OC.Cl.
What is the InChIKey of 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is BWOQSUVULRUMLM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H26N4O4S.ClH/c1-26-15-8-12(9-17-18(24)22-19(25)28-17)14(10-16(15)27-2)23-7-4-13(11-23)21-6-3-5-20;/h8-10,13,21H,3-7,11,20H2,1-2H3,(H,22,24,25);1H/t13-;/m0./s1.
What are the key properties of 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 442.97 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 173069375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).