N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide

C12H12N2O2S2 — CID 5373404

IUPACN-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)NC1=NC(=O)/C(=C/c2sccc2C)S1
InChIInChI=1S/C12H12N2O2S2/c1-3-10(15)13-12-14-11(16)9(18-12)6-8-7(2)4-5-17-8/h4-6H,3H2,1-2H3,(H,13,14,15,16)/b9-6-
InChIKeyGLURJHMSBKEFSJ-TWGQIWQCSA-N
MW280.37 g/mol
LogP2.55
Rot. Bonds2

About N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide

N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide (PubChem CID 5373404) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide
PubChem CID5373404
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC NameN-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)NC1=NC(=O)/C(=C/c2sccc2C)S1
InChIInChI=1S/C12H12N2O2S2/c1-3-10(15)13-12-14-11(16)9(18-12)6-8-7(2)4-5-17-8/h4-6H,3H2,1-2H3,(H,13,14,15,16)/b9-6-
InChIKeyGLURJHMSBKEFSJ-TWGQIWQCSA-N
XLogP2.55
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
The IUPAC name of N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide (CID 5373404) is N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide is CCC(=O)NC1=NC(=O)/C(=C/c2sccc2C)S1.
What is the InChIKey of N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
The InChIKey is GLURJHMSBKEFSJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-3-10(15)13-12-14-11(16)9(18-12)6-8-7(2)4-5-17-8/h4-6H,3H2,1-2H3,(H,13,14,15,16)/b9-6-.
What are the key properties of N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide?
N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide has a molecular weight of 280.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 5373404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).