(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

C11H11NO2S2 — CID 21214472

IUPAC(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccsc2)C1=O
InChIInChI=1S/C11H11NO2S2/c1-7(2)12-10(13)9(16-11(12)14)5-8-3-4-15-6-8/h3-7H,1-2H3/b9-5-
InChIKeyVJBICFKFCQHTBI-UITAMQMPSA-N
MW253.35 g/mol
LogP3.19
Rot. Bonds2

About (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 21214472) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID21214472
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccsc2)C1=O
InChIInChI=1S/C11H11NO2S2/c1-7(2)12-10(13)9(16-11(12)14)5-8-3-4-15-6-8/h3-7H,1-2H3/b9-5-
InChIKeyVJBICFKFCQHTBI-UITAMQMPSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.19
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-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 7326477
3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1209892
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1209914
(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126064183
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031276
5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 3448845
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
(5Z)-5-(iodomethylidene)-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121406483
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029691
5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350494
(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029864

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 21214472) is (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2ccsc2)C1=O.
What is the InChIKey of (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is VJBICFKFCQHTBI-UITAMQMPSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-7(2)12-10(13)9(16-11(12)14)5-8-3-4-15-6-8/h3-7H,1-2H3/b9-5-.
What are the key properties of (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 253.35 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21214472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).