(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one

C18H22Cl2N2OS — CID 18838764

IUPAC(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1CCCC
InChIInChI=1S/C18H22Cl2N2OS/c1-3-5-10-21-18-22(11-6-4-2)17(23)16(24-18)12-13-14(19)8-7-9-15(13)20/h7-9,12H,3-6,10-11H2,1-2H3/b16-12-,21-18-
InChIKeyBDMPMPVNBGJKBF-RWZIVCILSA-N
MW385.36 g/mol
LogP5.87
Rot. Bonds7

About (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18838764) has the molecular formula C18H22Cl2N2OS and a molecular weight of 385.36 g/mol. Its IUPAC name is (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18838764
Molecular FormulaC18H22Cl2N2OS
Molecular Weight385.36 g/mol
Exact Mass384.08
IUPAC Name(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1CCCC
InChIInChI=1S/C18H22Cl2N2OS/c1-3-5-10-21-18-22(11-6-4-2)17(23)16(24-18)12-13-14(19)8-7-9-15(13)20/h7-9,12H,3-6,10-11H2,1-2H3/b16-12-,21-18-
InChIKeyBDMPMPVNBGJKBF-RWZIVCILSA-N
XLogP5.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 55.87
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

(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528519
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
4-[(Z)-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 6137232
4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515536
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4515511
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 18838758
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515502
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528513

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 18838764) is (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1CCCC.
What is the InChIKey of (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BDMPMPVNBGJKBF-RWZIVCILSA-N. The full InChI is InChI=1S/C18H22Cl2N2OS/c1-3-5-10-21-18-22(11-6-4-2)17(23)16(24-18)12-13-14(19)8-7-9-15(13)20/h7-9,12H,3-6,10-11H2,1-2H3/b16-12-,21-18-.
What are the key properties of (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 385.36 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18838764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).