(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H16N2O4S2 — CID 177384837

IUPAC(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2cccs2)nc1CCC(=O)c1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIInChI=1S/C21H16N2O4S2/c1-12-15(22-20(27-12)17-3-2-10-28-17)8-9-16(24)14-6-4-13(5-7-14)11-18-19(25)23-21(26)29-18/h2-7,10-11H,8-9H2,1H3,(H,23,25,26)/b18-11+
InChIKeyVNWSGZJQSZQJFX-WOJGMQOQSA-N
MW424.50 g/mol
LogP4.85
Rot. Bonds6

About (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 177384837) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID177384837
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1oc(-c2cccs2)nc1CCC(=O)c1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIInChI=1S/C21H16N2O4S2/c1-12-15(22-20(27-12)17-3-2-10-28-17)8-9-16(24)14-6-4-13(5-7-14)11-18-19(25)23-21(26)29-18/h2-7,10-11H,8-9H2,1H3,(H,23,25,26)/b18-11+
InChIKeyVNWSGZJQSZQJFX-WOJGMQOQSA-N
XLogP4.85
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,4-dione
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CID 85319247
N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]thiophene-2-carboxamide
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2-ethyl-N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]butanamide
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(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
CID 24618782
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(5E)-5-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 59411536

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 177384837) is (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(/C=C2/SC(=O)NC2=O)cc1.
What is the InChIKey of (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VNWSGZJQSZQJFX-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-12-15(22-20(27-12)17-3-2-10-28-17)8-9-16(24)14-6-4-13(5-7-14)11-18-19(25)23-21(26)29-18/h2-7,10-11H,8-9H2,1H3,(H,23,25,26)/b18-11+.
What are the key properties of (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177384837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).