(2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide

C15H17N3O2S — CID 164547552

IUPAC(2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide
SMILESC=C/C(C(N)=O)=C1\NC=C(c2cccn(CCC)c2=O)S1
InChIInChI=1S/C15H17N3O2S/c1-3-7-18-8-5-6-11(15(18)20)12-9-17-14(21-12)10(4-2)13(16)19/h4-6,8-9,17H,2-3,7H2,1H3,(H2,16,19)/b14-10-
InChIKeyYRMKQIQXIRIYLS-UVTDQMKNSA-N
MW303.39 g/mol
LogP1.78
Rot. Bonds5

About (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide

(2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide (PubChem CID 164547552) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide.

Molecular Properties

Compound Name(2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide
PubChem CID164547552
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide
SMILESC=C/C(C(N)=O)=C1\NC=C(c2cccn(CCC)c2=O)S1
InChIInChI=1S/C15H17N3O2S/c1-3-7-18-8-5-6-11(15(18)20)12-9-17-14(21-12)10(4-2)13(16)19/h4-6,8-9,17H,2-3,7H2,1H3,(H2,16,19)/b14-10-
InChIKeyYRMKQIQXIRIYLS-UVTDQMKNSA-N
XLogP1.78
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide?
The IUPAC name of (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide (CID 164547552) is (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide.
What is the SMILES notation for (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide?
The canonical SMILES for (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide is C=C/C(C(N)=O)=C1\NC=C(c2cccn(CCC)c2=O)S1.
What is the InChIKey of (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide?
The InChIKey is YRMKQIQXIRIYLS-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-7-18-8-5-6-11(15(18)20)12-9-17-14(21-12)10(4-2)13(16)19/h4-6,8-9,17H,2-3,7H2,1H3,(H2,16,19)/b14-10-.
What are the key properties of (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide?
(2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide has a molecular weight of 303.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-(2-oxo-1-propyl-3-pyridinyl)-3H-1,3-thiazol-2-ylidene]but-3-enamide is sourced from PubChem (CID 164547552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).