methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H21ClN2O4S — CID 126097991

IUPACmethyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-3-12-25-21(27)19(30-22(25)24-17-8-6-16(23)7-9-17)13-15-4-10-18(11-5-15)29-14-20(26)28-2/h4-11,13H,3,12,14H2,1-2H3/b19-13-,24-22+
InChIKeyQVIOEGPMVSTMIR-ZOVWXIRQSA-N
MW444.94 g/mol
LogP4.91
Rot. Bonds7

About methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126097991) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126097991
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Namemethyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-3-12-25-21(27)19(30-22(25)24-17-8-6-16(23)7-9-17)13-15-4-10-18(11-5-15)29-14-20(26)28-2/h4-11,13H,3,12,14H2,1-2H3/b19-13-,24-22+
InChIKeyQVIOEGPMVSTMIR-ZOVWXIRQSA-N
XLogP4.91
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 3690656
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126089315
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126097636
methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126245887
methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954
(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126097993
(5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126083924
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
5-[(4-bromophenyl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 5004663
(5Z)-3-ethyl-2-(4-hydroxyphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27436563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126097991) is methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is QVIOEGPMVSTMIR-ZOVWXIRQSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-3-12-25-21(27)19(30-22(25)24-17-8-6-16(23)7-9-17)13-15-4-10-18(11-5-15)29-14-20(26)28-2/h4-11,13H,3,12,14H2,1-2H3/b19-13-,24-22+.
What are the key properties of methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 444.94 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126097991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).