(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C21H21ClN2O2S — CID 9485058

IUPAC(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(CC)cc2)N(C)C1=O
InChIInChI=1S/C21H21ClN2O2S/c1-4-14-6-9-17(10-7-14)23-21-24(3)20(25)19(27-21)13-15-12-16(22)8-11-18(15)26-5-2/h6-13H,4-5H2,1-3H3/b19-13+,23-21-
InChIKeySXXCFZATQQOWRP-DNLCFCFBSA-N
MW400.93 g/mol
LogP5.53
Rot. Bonds5

About (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 9485058) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID9485058
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(CC)cc2)N(C)C1=O
InChIInChI=1S/C21H21ClN2O2S/c1-4-14-6-9-17(10-7-14)23-21-24(3)20(25)19(27-21)13-15-12-16(22)8-11-18(15)26-5-2/h6-13H,4-5H2,1-3H3/b19-13+,23-21-
InChIKeySXXCFZATQQOWRP-DNLCFCFBSA-N
XLogP5.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.53
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

(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126113030
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486185
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5E)-5-[(2-butoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485073
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126106746
ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6532197
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
methyl 4-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4764912
4-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207916
(5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485240
ethyl 4-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765443

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 9485058) is (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2ccc(CC)cc2)N(C)C1=O.
What is the InChIKey of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is SXXCFZATQQOWRP-DNLCFCFBSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-4-14-6-9-17(10-7-14)23-21-24(3)20(25)19(27-21)13-15-12-16(22)8-11-18(15)26-5-2/h6-13H,4-5H2,1-3H3/b19-13+,23-21-.
What are the key properties of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 400.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).