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

C15H13N3OS — CID 135529577

IUPAC(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCn1cccc1/C=C1\S/C(=N/c2ccccc2)NC1=O
InChIInChI=1S/C15H13N3OS/c1-18-9-5-8-12(18)10-13-14(19)17-15(20-13)16-11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,19)/b13-10-
InChIKeyLCISGORPEYFNGS-RAXLEYEMSA-N
MW283.36 g/mol
LogP2.92
Rot. Bonds2

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

(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135529577) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135529577
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCn1cccc1/C=C1\S/C(=N/c2ccccc2)NC1=O
InChIInChI=1S/C15H13N3OS/c1-18-9-5-8-12(18)10-13-14(19)17-15(20-13)16-11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,19)/b13-10-
InChIKeyLCISGORPEYFNGS-RAXLEYEMSA-N
XLogP2.92
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.92
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)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135529577) is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cn1cccc1/C=C1\S/C(=N/c2ccccc2)NC1=O.
What is the InChIKey of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is LCISGORPEYFNGS-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-18-9-5-8-12(18)10-13-14(19)17-15(20-13)16-11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,19)/b13-10-.
What are the key properties of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135529577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).