(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

C21H29NO4S — CID 126209905

IUPAC(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
SMILESCCCCCN1C(=O)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O
InChIInChI=1S/C21H29NO4S/c1-5-7-8-11-22-20(23)19(27-21(22)24)13-16-9-10-17(26-14-15(3)4)18(12-16)25-6-2/h9-10,12-13,15H,5-8,11,14H2,1-4H3/b19-13-
InChIKeyYFOJQKBYZQIWQK-UYRXBGFRSA-N
MW391.53 g/mol
LogP5.35
Rot. Bonds10

About (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (PubChem CID 126209905) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
PubChem CID126209905
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
SMILESCCCCCN1C(=O)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O
InChIInChI=1S/C21H29NO4S/c1-5-7-8-11-22-20(23)19(27-21(22)24)13-16-9-10-17(26-14-15(3)4)18(12-16)25-6-2/h9-10,12-13,15H,5-8,11,14H2,1-4H3/b19-13-
InChIKeyYFOJQKBYZQIWQK-UYRXBGFRSA-N
XLogP5.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126220945
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126219707
[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214274
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063999
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 6072020
2-[4-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351777
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126362751
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126236861
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005
3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831652

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (CID 126209905) is (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is CCCCCN1C(=O)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O.
What is the InChIKey of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?
The InChIKey is YFOJQKBYZQIWQK-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-5-7-8-11-22-20(23)19(27-21(22)24)13-16-9-10-17(26-14-15(3)4)18(12-16)25-6-2/h9-10,12-13,15H,5-8,11,14H2,1-4H3/b19-13-.
What are the key properties of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione has a molecular weight of 391.53 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126209905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).