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

C21H17N3OS — CID 30851642

IUPAC(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2/SC(N)=NC2=O)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c1-14-12-16(13-18-20(25)23-21(22)26-18)19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25)/b18-13+
InChIKeyAQOLQTOWQIGNPV-QGOAFFKASA-N
MW359.45 g/mol
LogP4.38
Rot. Bonds3

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

(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 30851642) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
PubChem CID30851642
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2/SC(N)=NC2=O)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c1-14-12-16(13-18-20(25)23-21(22)26-18)19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25)/b18-13+
InChIKeyAQOLQTOWQIGNPV-QGOAFFKASA-N
XLogP4.38
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.38
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-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one (CID 30851642) is (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one is Cc1cc(/C=C2/SC(N)=NC2=O)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is AQOLQTOWQIGNPV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17N3OS/c1-14-12-16(13-18-20(25)23-21(22)26-18)19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25)/b18-13+.
What are the key properties of (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 359.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 30851642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).