5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H12ClNO3S2 — CID 75216670

IUPAC5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCc3cccs3)c(Cl)c2)S1
InChIInChI=1S/C16H12ClNO3S2/c17-12-8-10(9-14-15(19)18-16(20)23-14)3-4-13(12)21-6-5-11-2-1-7-22-11/h1-4,7-9H,5-6H2,(H,18,19,20)
InChIKeyVJCSPDGZXATDMY-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.35
Rot. Bonds5

About 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75216670) has the molecular formula C16H12ClNO3S2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75216670
Molecular FormulaC16H12ClNO3S2
Molecular Weight365.86 g/mol
Exact Mass364.99
IUPAC Name5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCc3cccs3)c(Cl)c2)S1
InChIInChI=1S/C16H12ClNO3S2/c17-12-8-10(9-14-15(19)18-16(20)23-14)3-4-13(12)21-6-5-11-2-1-7-22-11/h1-4,7-9H,5-6H2,(H,18,19,20)
InChIKeyVJCSPDGZXATDMY-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-methoxy-3-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224529
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224599
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
2-[2-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1335970
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
CID 138961498
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036243
3-amino-5-chloro-6-(2-thiophen-2-ylethoxy)-1,3-dihydroindol-2-one
CID 79349392
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
5-[(3-butoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73069342
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216603

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75216670) is 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OCCc3cccs3)c(Cl)c2)S1.
What is the InChIKey of 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VJCSPDGZXATDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S2/c17-12-8-10(9-14-15(19)18-16(20)23-14)3-4-13(12)21-6-5-11-2-1-7-22-11/h1-4,7-9H,5-6H2,(H,18,19,20).
What are the key properties of 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 365.86 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75216670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).