(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one

C16H15N3OS — CID 99903085

IUPAC(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1cn(-c2ccccc2)c(C)c1/C=C1/SC(N)=NC1=O
InChIInChI=1S/C16H15N3OS/c1-10-9-19(12-6-4-3-5-7-12)11(2)13(10)8-14-15(20)18-16(17)21-14/h3-9H,1-2H3,(H2,17,18,20)/b14-8+
InChIKeyUDAMLTGCAKMFBI-RIYZIHGNSA-N
MW297.38 g/mol
LogP3.02
Rot. Bonds2

About (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 99903085) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
PubChem CID99903085
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1cn(-c2ccccc2)c(C)c1/C=C1/SC(N)=NC1=O
InChIInChI=1S/C16H15N3OS/c1-10-9-19(12-6-4-3-5-7-12)11(2)13(10)8-14-15(20)18-16(17)21-14/h3-9H,1-2H3,(H2,17,18,20)/b14-8+
InChIKeyUDAMLTGCAKMFBI-RIYZIHGNSA-N
XLogP3.02
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.02
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 (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one (CID 99903085) is (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one is Cc1cn(-c2ccccc2)c(C)c1/C=C1/SC(N)=NC1=O.
What is the InChIKey of (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is UDAMLTGCAKMFBI-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-9-19(12-6-4-3-5-7-12)11(2)13(10)8-14-15(20)18-16(17)21-14/h3-9H,1-2H3,(H2,17,18,20)/b14-8+.
What are the key properties of (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 99903085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).