(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one

C32H44N2OS — CID 6283091

IUPAC(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCCCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1ccccc1
InChIInChI=1S/C32H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-31(35)30(27-28-22-17-15-18-23-28)36-32(34)33-29-24-19-16-20-25-29/h15-20,22-25,27H,2-14,21,26H2,1H3/b30-27-,33-32+
InChIKeyVDMMRBOZXACBAE-GRFINNASSA-N
MW504.78 g/mol
LogP9.77
Rot. Bonds17

About (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6283091) has the molecular formula C32H44N2OS and a molecular weight of 504.78 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID6283091
Molecular FormulaC32H44N2OS
Molecular Weight504.78 g/mol
Exact Mass504.32
IUPAC Name(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCCCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1ccccc1
InChIInChI=1S/C32H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-31(35)30(27-28-22-17-15-18-23-28)36-32(34)33-29-24-19-16-20-25-29/h15-20,22-25,27H,2-14,21,26H2,1H3/b30-27-,33-32+
InChIKeyVDMMRBOZXACBAE-GRFINNASSA-N
XLogP9.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485026
(5Z)-5-[[4-(hydroxymethyl)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 144967472
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6367517
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
CID 139050499
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
3-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4179195
2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 71945351
propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485476
(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50853547
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 9484669

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one (CID 6283091) is (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one is CCCCCCCCCCCCCCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is VDMMRBOZXACBAE-GRFINNASSA-N. The full InChI is InChI=1S/C32H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-31(35)30(27-28-22-17-15-18-23-28)36-32(34)33-29-24-19-16-20-25-29/h15-20,22-25,27H,2-14,21,26H2,1H3/b30-27-,33-32+.
What are the key properties of (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 504.78 g/mol, XLogP of 9.77, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6283091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).