2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one

C20H19ClN2OS — CID 135483163

IUPAC2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C20H19ClN2OS/c1-2-3-4-14-7-11-17(12-8-14)22-20-23-19(24)18(25-20)13-15-5-9-16(21)10-6-15/h5-13H,2-4H2,1H3,(H,22,23,24)
InChIKeyAFCXAFHOIPQGEF-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.57
Rot. Bonds5

About 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one

2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135483163) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135483163
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C20H19ClN2OS/c1-2-3-4-14-7-11-17(12-8-14)22-20-23-19(24)18(25-20)13-15-5-9-16(21)10-6-15/h5-13H,2-4H2,1H3,(H,22,23,24)
InChIKeyAFCXAFHOIPQGEF-UHFFFAOYSA-N
XLogP5.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(4-butylphenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834729
(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135733038
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135507964
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-butylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483142
(5Z)-2-(4-chlorophenyl)imino-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137043407
(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135440894
ethyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166063
(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137070940
(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135404496
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135483163) is 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(Cl)cc3)S2)cc1.
What is the InChIKey of 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AFCXAFHOIPQGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c1-2-3-4-14-7-11-17(12-8-14)22-20-23-19(24)18(25-20)13-15-5-9-16(21)10-6-15/h5-13H,2-4H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one?
2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 370.91 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135483163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).