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

C18H14ClNO3S — CID 75216603

IUPAC5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCc3ccccc3)cc2Cl)S1
InChIInChI=1S/C18H14ClNO3S/c19-15-11-14(23-9-8-12-4-2-1-3-5-12)7-6-13(15)10-16-17(21)20-18(22)24-16/h1-7,10-11H,8-9H2,(H,20,21,22)
InChIKeyPOQGXXUFSMAEBW-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.29
Rot. Bonds5

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

5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75216603) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75216603
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCc3ccccc3)cc2Cl)S1
InChIInChI=1S/C18H14ClNO3S/c19-15-11-14(23-9-8-12-4-2-1-3-5-12)7-6-13(15)10-16-17(21)20-18(22)24-16/h1-7,10-11H,8-9H2,(H,20,21,22)
InChIKeyPOQGXXUFSMAEBW-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
CID 137405364
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224671
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 157303790
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 56662949
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
CID 137405385
5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895966
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
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277736
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16634009

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75216603) is 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OCCc3ccccc3)cc2Cl)S1.
What is the InChIKey of 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is POQGXXUFSMAEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-15-11-14(23-9-8-12-4-2-1-3-5-12)7-6-13(15)10-16-17(21)20-18(22)24-16/h1-7,10-11H,8-9H2,(H,20,21,22).
What are the key properties of 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 359.83 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75216603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).