(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one

C22H22BrClN2O3S — CID 126027096

IUPAC(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H22BrClN2O3S/c1-13(2)12-29-18-8-5-14(9-19(18)28-4)10-20-21(27)26(3)22(30-20)25-15-6-7-16(23)17(24)11-15/h5-11,13H,12H2,1-4H3/b20-10-,25-22+
InChIKeyQCBYNSXPWQPMKU-QGOJUIDUSA-N
MW509.85 g/mol
LogP6.38
Rot. Bonds6

About (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126027096) has the molecular formula C22H22BrClN2O3S and a molecular weight of 509.85 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID126027096
Molecular FormulaC22H22BrClN2O3S
Molecular Weight509.85 g/mol
Exact Mass508.02
IUPAC Name(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H22BrClN2O3S/c1-13(2)12-29-18-8-5-14(9-19(18)28-4)10-20-21(27)26(3)22(30-20)25-15-6-7-16(23)17(24)11-15/h5-11,13H,12H2,1-4H3/b20-10-,25-22+
InChIKeyQCBYNSXPWQPMKU-QGOJUIDUSA-N
XLogP6.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.85
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 126018789
2-[4-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 126069245
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3661389
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 126019830
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 126019750
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485904
methyl 4-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6532137
3-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208282
methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208393

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 126027096) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(C)C2=O)ccc1OCC(C)C.
What is the InChIKey of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is QCBYNSXPWQPMKU-QGOJUIDUSA-N. The full InChI is InChI=1S/C22H22BrClN2O3S/c1-13(2)12-29-18-8-5-14(9-19(18)28-4)10-20-21(27)26(3)22(30-20)25-15-6-7-16(23)17(24)11-15/h5-11,13H,12H2,1-4H3/b20-10-,25-22+.
What are the key properties of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 509.85 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126027096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).