2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one

C13H12N2OS — CID 4028084

IUPAC2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one
SMILESCc1ccccc1C=CC=C1SC(N)=NC1=O
InChIInChI=1S/C13H12N2OS/c1-9-5-2-3-6-10(9)7-4-8-11-12(16)15-13(14)17-11/h2-8H,1H3,(H2,14,15,16)
InChIKeyNPCFYBPSDNLFPD-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.48
Rot. Bonds2

About 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one

2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one (PubChem CID 4028084) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one
PubChem CID4028084
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one
SMILESCc1ccccc1C=CC=C1SC(N)=NC1=O
InChIInChI=1S/C13H12N2OS/c1-9-5-2-3-6-10(9)7-4-8-11-12(16)15-13(14)17-11/h2-8H,1H3,(H2,14,15,16)
InChIKeyNPCFYBPSDNLFPD-UHFFFAOYSA-N
XLogP2.48
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one (CID 4028084) is 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one is Cc1ccccc1C=CC=C1SC(N)=NC1=O.
What is the InChIKey of 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one?
The InChIKey is NPCFYBPSDNLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-5-2-3-6-10(9)7-4-8-11-12(16)15-13(14)17-11/h2-8H,1H3,(H2,14,15,16).
What are the key properties of 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one?
2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one has a molecular weight of 244.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4028084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).