2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde

C18H24N4O2S — CID 174707638

IUPAC2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCN(C)C1CCN(c2ccc(N)cc2/C=C2\SCNC2C(=O)C=O)C1
InChIInChI=1S/C18H24N4O2S/c1-21(2)14-5-6-22(9-14)15-4-3-13(19)7-12(15)8-17-18(16(24)10-23)20-11-25-17/h3-4,7-8,10,14,18,20H,5-6,9,11,19H2,1-2H3/b17-8-
InChIKeyJYGTZEAAPAJVLV-IUXPMGMMSA-N
MW360.48 g/mol
LogP1.18
Rot. Bonds5

About 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde

2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174707638) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174707638
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCN(C)C1CCN(c2ccc(N)cc2/C=C2\SCNC2C(=O)C=O)C1
InChIInChI=1S/C18H24N4O2S/c1-21(2)14-5-6-22(9-14)15-4-3-13(19)7-12(15)8-17-18(16(24)10-23)20-11-25-17/h3-4,7-8,10,14,18,20H,5-6,9,11,19H2,1-2H3/b17-8-
InChIKeyJYGTZEAAPAJVLV-IUXPMGMMSA-N
XLogP1.18
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (CID 174707638) is 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is CN(C)C1CCN(c2ccc(N)cc2/C=C2\SCNC2C(=O)C=O)C1.
What is the InChIKey of 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is JYGTZEAAPAJVLV-IUXPMGMMSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-21(2)14-5-6-22(9-14)15-4-3-13(19)7-12(15)8-17-18(16(24)10-23)20-11-25-17/h3-4,7-8,10,14,18,20H,5-6,9,11,19H2,1-2H3/b17-8-.
What are the key properties of 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 360.48 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174707638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).