(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one

C15H15N3O2S — CID 12965952

IUPAC(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc(N3CCC(=O)CC3)cc2)S1
InChIInChI=1S/C15H15N3O2S/c16-15-17-14(20)13(21-15)9-10-1-3-11(4-2-10)18-7-5-12(19)6-8-18/h1-4,9H,5-8H2,(H2,16,17,20)/b13-9-
InChIKeyMDGBEGVXCOYUGN-LCYFTJDESA-N
MW301.37 g/mol
LogP1.78
Rot. Bonds2

About (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 12965952) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID12965952
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc(N3CCC(=O)CC3)cc2)S1
InChIInChI=1S/C15H15N3O2S/c16-15-17-14(20)13(21-15)9-10-1-3-11(4-2-10)18-7-5-12(19)6-8-18/h1-4,9H,5-8H2,(H2,16,17,20)/b13-9-
InChIKeyMDGBEGVXCOYUGN-LCYFTJDESA-N
XLogP1.78
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one (CID 12965952) is (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2ccc(N3CCC(=O)CC3)cc2)S1.
What is the InChIKey of (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is MDGBEGVXCOYUGN-LCYFTJDESA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-15-17-14(20)13(21-15)9-10-1-3-11(4-2-10)18-7-5-12(19)6-8-18/h1-4,9H,5-8H2,(H2,16,17,20)/b13-9-.
What are the key properties of (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 301.37 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 12965952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).