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

C19H21N3O2S — CID 126104298

IUPAC(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-21-11-6-10-16(21)14-17-18(23)22(12-7-13-24-2)19(25-17)20-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3/b17-14-,20-19+
InChIKeyHVLSLSXXWQZBEZ-PHBZZUMJSA-N
MW355.46 g/mol
LogP3.67
Rot. Bonds6

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

(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126104298) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126104298
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-21-11-6-10-16(21)14-17-18(23)22(12-7-13-24-2)19(25-17)20-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3/b17-14-,20-19+
InChIKeyHVLSLSXXWQZBEZ-PHBZZUMJSA-N
XLogP3.67
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 4646111
(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126105695
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126016233
3-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4179195
(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842279
2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4209861
(5E)-3-(3-methoxypropyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126242035
(5Z)-2-(4-hydroxyphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408714
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126102071
methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4204115

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 126104298) is (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is HVLSLSXXWQZBEZ-PHBZZUMJSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-21-11-6-10-16(21)14-17-18(23)22(12-7-13-24-2)19(25-17)20-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3/b17-14-,20-19+.
What are the key properties of (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126104298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).