(4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one

C13H15N3OS — CID 145277480

IUPAC(4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C/C(=C\C)c1ncc(CN)s1
InChIInChI=1S/C13H15N3OS/c1-3-9(13-15-7-11(6-14)18-13)4-10-5-12(17)16-8(10)2/h3-4,7H,2,5-6,14H2,1H3,(H,16,17)/b9-3+,10-4-
InChIKeyZZJSFCMTRMYGEB-DCFDNNIBSA-N
MW261.35 g/mol
LogP1.97
Rot. Bonds3

About (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one

(4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 145277480) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one
PubChem CID145277480
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C/C(=C\C)c1ncc(CN)s1
InChIInChI=1S/C13H15N3OS/c1-3-9(13-15-7-11(6-14)18-13)4-10-5-12(17)16-8(10)2/h3-4,7H,2,5-6,14H2,1H3,(H,16,17)/b9-3+,10-4-
InChIKeyZZJSFCMTRMYGEB-DCFDNNIBSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one (CID 145277480) is (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C/C(=C\C)c1ncc(CN)s1.
What is the InChIKey of (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is ZZJSFCMTRMYGEB-DCFDNNIBSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-9(13-15-7-11(6-14)18-13)4-10-5-12(17)16-8(10)2/h3-4,7H,2,5-6,14H2,1H3,(H,16,17)/b9-3+,10-4-.
What are the key properties of (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one?
(4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 261.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-2-[5-(aminomethyl)-1,3-thiazol-2-yl]but-2-enylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 145277480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).