(5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

C16H15N3OS — CID 135444306

IUPAC(5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)cc1
InChIInChI=1S/C16H15N3OS/c1-11-5-7-12(8-6-11)17-16-18-15(20)14(21-16)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,17,18,20)/b14-10-
InChIKeyMYWGGWHZUBMXLM-UVTDQMKNSA-N
MW297.38 g/mol
LogP3.23
Rot. Bonds2

About (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135444306) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135444306
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name(5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)cc1
InChIInChI=1S/C16H15N3OS/c1-11-5-7-12(8-6-11)17-16-18-15(20)14(21-16)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,17,18,20)/b14-10-
InChIKeyMYWGGWHZUBMXLM-UVTDQMKNSA-N
XLogP3.23
TPSA46.39 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135444306) is (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)cc1.
What is the InChIKey of (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MYWGGWHZUBMXLM-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-5-7-12(8-6-11)17-16-18-15(20)14(21-16)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,17,18,20)/b14-10-.
What are the key properties of (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135444306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).