5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C19H17ClN2O3S — CID 171128462

IUPAC5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCCCOc3ccccc3Cl)cc2)S1
InChIInChI=1S/C19H17ClN2O3S/c20-15-4-1-2-5-16(15)25-11-3-10-24-14-8-6-13(7-9-14)12-17-18(23)22-19(21)26-17/h1-2,4-9,12H,3,10-11H2,(H2,21,22,23)
InChIKeyJDUCQWVRVPWWHR-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.33
Rot. Bonds7

About 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128462) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171128462
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCCCOc3ccccc3Cl)cc2)S1
InChIInChI=1S/C19H17ClN2O3S/c20-15-4-1-2-5-16(15)25-11-3-10-24-14-8-6-13(7-9-14)12-17-18(23)22-19(21)26-17/h1-2,4-9,12H,3,10-11H2,(H2,21,22,23)
InChIKeyJDUCQWVRVPWWHR-UHFFFAOYSA-N
XLogP4.33
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792074
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128456
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
2-imino-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128907
5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128911
5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128460
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128462) is 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(OCCCOc3ccccc3Cl)cc2)S1.
What is the InChIKey of 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is JDUCQWVRVPWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-4-1-2-5-16(15)25-11-3-10-24-14-8-6-13(7-9-14)12-17-18(23)22-19(21)26-17/h1-2,4-9,12H,3,10-11H2,(H2,21,22,23).
What are the key properties of 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 388.88 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).