(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H19NO4S — CID 126141968

IUPAC(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C16H19NO4S/c1-11(2)21-13-6-4-12(5-7-13)10-14-15(18)17(8-9-20-3)16(19)22-14/h4-7,10-11H,8-9H2,1-3H3/b14-10+
InChIKeyQUUBEHZGDQEJQK-GXDHUFHOSA-N
MW321.40 g/mol
LogP3.16
Rot. Bonds6

About (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126141968) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126141968
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C16H19NO4S/c1-11(2)21-13-6-4-12(5-7-13)10-14-15(18)17(8-9-20-3)16(19)22-14/h4-7,10-11H,8-9H2,1-3H3/b14-10+
InChIKeyQUUBEHZGDQEJQK-GXDHUFHOSA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
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-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242918
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126131078
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
2-[4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126151357
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
3-[4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57162897
3-[(5Z)-4-oxo-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 18754355
(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2317784
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126141968) is (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QUUBEHZGDQEJQK-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-11(2)21-13-6-4-12(5-7-13)10-14-15(18)17(8-9-20-3)16(19)22-14/h4-7,10-11H,8-9H2,1-3H3/b14-10+.
What are the key properties of (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 321.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126141968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).