(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C21H21ClN2O2S — CID 137022134

IUPAC(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(OCC(C)C)cc2)S1
InChIInChI=1S/C21H21ClN2O2S/c1-13(2)12-26-16-9-7-15(8-10-16)11-19-20(25)24-21(27-19)23-18-6-4-5-17(22)14(18)3/h4-11,13H,12H2,1-3H3,(H,23,24,25)/b19-11+
InChIKeyFJZPQFCEFFFNFI-YBFXNURJSA-N
MW400.93 g/mol
LogP5.57
Rot. Bonds5

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137022134) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137022134
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(OCC(C)C)cc2)S1
InChIInChI=1S/C21H21ClN2O2S/c1-13(2)12-26-16-9-7-15(8-10-16)11-19-20(25)24-21(27-19)23-18-6-4-5-17(22)14(18)3/h4-11,13H,12H2,1-3H3,(H,23,24,25)/b19-11+
InChIKeyFJZPQFCEFFFNFI-YBFXNURJSA-N
XLogP5.57
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135708558
ethyl 2-[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137064803
ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137129012
4-[[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137077241
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129137
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447199
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135452699

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137022134) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccc(OCC(C)C)cc2)S1.
What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is FJZPQFCEFFFNFI-YBFXNURJSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-13(2)12-26-16-9-7-15(8-10-16)11-19-20(25)24-21(27-19)23-18-6-4-5-17(22)14(18)3/h4-11,13H,12H2,1-3H3,(H,23,24,25)/b19-11+.
What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137022134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).