5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C12H13NO3S — CID 3448845

IUPAC5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C=C2SC(=O)N(C(C)C)C2=O)o1
InChIInChI=1S/C12H13NO3S/c1-7(2)13-11(14)10(17-12(13)15)6-9-5-4-8(3)16-9/h4-7H,1-3H3
InChIKeyFJJNLDZNFJGJKV-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.03
Rot. Bonds2

About 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 3448845) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID3448845
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C=C2SC(=O)N(C(C)C)C2=O)o1
InChIInChI=1S/C12H13NO3S/c1-7(2)13-11(14)10(17-12(13)15)6-9-5-4-8(3)16-9/h4-7H,1-3H3
InChIKeyFJJNLDZNFJGJKV-UHFFFAOYSA-N
XLogP3.03
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6264784
5-[(5-methylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2929956
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1209914
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2187873
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5Z)-3-(4-methylbenzoyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 102169821
(5Z)-3-(2-chlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1290511
methyl 2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1315037
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656494
5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 158257308

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 3448845) is 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is Cc1ccc(C=C2SC(=O)N(C(C)C)C2=O)o1.
What is the InChIKey of 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is FJJNLDZNFJGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-7(2)13-11(14)10(17-12(13)15)6-9-5-4-8(3)16-9/h4-7H,1-3H3.
What are the key properties of 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 251.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3448845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).