[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium

C22H15ClN3OS2+ — CID 123523866

IUPAC[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(/N=C2/SC(=Cc3cc(-c4ccc(Cl)cc4)cs3)C(=O)N2C)cc1
InChIInChI=1S/C22H15ClN3OS2/c1-24-17-7-9-18(10-8-17)25-22-26(2)21(27)20(29-22)12-19-11-15(13-28-19)14-3-5-16(23)6-4-14/h1,3-13H,2H3/q+1/b20-12?,25-22+
InChIKeyYWVIDGIFSXEWCB-HMLXQPDYSA-N
MW436.97 g/mol
LogP6.90
Rot. Bonds3

About [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium

[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium (PubChem CID 123523866) has the molecular formula C22H15ClN3OS2+ and a molecular weight of 436.97 g/mol. Its IUPAC name is [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium.

Molecular Properties

Compound Name[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium
PubChem CID123523866
Molecular FormulaC22H15ClN3OS2+
Molecular Weight436.97 g/mol
Exact Mass436.03
IUPAC Name[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(/N=C2/SC(=Cc3cc(-c4ccc(Cl)cc4)cs3)C(=O)N2C)cc1
InChIInChI=1S/C22H15ClN3OS2/c1-24-17-7-9-18(10-8-17)25-22-26(2)21(27)20(29-22)12-19-11-15(13-28-19)14-3-5-16(23)6-4-14/h1,3-13H,2H3/q+1/b20-12?,25-22+
InChIKeyYWVIDGIFSXEWCB-HMLXQPDYSA-N
XLogP6.90
TPSA37.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 123214655
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486645
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4078949
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485058
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126113030
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
3-methyl-2-phenylimino-5-[(3-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 123424373
(5E)-2-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896
3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7323588
(5E)-2-(3-chlorophenyl)imino-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486440
2-[3-[(Z)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
CID 1233251

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium?
The IUPAC name of [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium (CID 123523866) is [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium.
What is the SMILES notation for [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium?
The canonical SMILES for [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium is C#[N+]c1ccc(/N=C2/SC(=Cc3cc(-c4ccc(Cl)cc4)cs3)C(=O)N2C)cc1.
What is the InChIKey of [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium?
The InChIKey is YWVIDGIFSXEWCB-HMLXQPDYSA-N. The full InChI is InChI=1S/C22H15ClN3OS2/c1-24-17-7-9-18(10-8-17)25-22-26(2)21(27)20(29-22)12-19-11-15(13-28-19)14-3-5-16(23)6-4-14/h1,3-13H,2H3/q+1/b20-12?,25-22+.
What are the key properties of [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium?
[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium has a molecular weight of 436.97 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium is sourced from PubChem (CID 123523866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).