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

C12H14N2O2S — CID 50857237

IUPAC(5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)cn1C(C)C
InChIInChI=1S/C12H14N2O2S/c1-7(2)14-6-9(4-8(14)3)5-10-11(15)13-12(16)17-10/h4-7H,1-3H3,(H,13,15,16)/b10-5-
InChIKeyRTDUAINHIKNJPN-YHYXMXQVSA-N
MW250.32 g/mol
LogP2.70
Rot. Bonds2

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

(5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50857237) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50857237
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)cn1C(C)C
InChIInChI=1S/C12H14N2O2S/c1-7(2)14-6-9(4-8(14)3)5-10-11(15)13-12(16)17-10/h4-7H,1-3H3,(H,13,15,16)/b10-5-
InChIKeyRTDUAINHIKNJPN-YHYXMXQVSA-N
XLogP2.70
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5Z)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 150006835
(5Z)-1-(3-chlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857263
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857262
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857227
5-[(2-methyl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378242
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
(5Z)-5-[(4-hydroxy-2,6-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 57456999

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50857237) is (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)NC2=O)cn1C(C)C.
What is the InChIKey of (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RTDUAINHIKNJPN-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7(2)14-6-9(4-8(14)3)5-10-11(15)13-12(16)17-10/h4-7H,1-3H3,(H,13,15,16)/b10-5-.
What are the key properties of (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 250.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50857237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).