(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C14H18N2O2S — CID 126015438

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cccn2CC)C1=O
InChIInChI=1S/C14H18N2O2S/c1-4-10(3)16-13(17)12(19-14(16)18)9-11-7-6-8-15(11)5-2/h6-10H,4-5H2,1-3H3/b12-9+/t10-/m0/s1
InChIKeyMQVMWQAGRHWHGM-LZAIMSLLSA-N
MW278.38 g/mol
LogP3.34
Rot. Bonds4

About (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126015438) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126015438
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cccn2CC)C1=O
InChIInChI=1S/C14H18N2O2S/c1-4-10(3)16-13(17)12(19-14(16)18)9-11-7-6-8-15(11)5-2/h6-10H,4-5H2,1-3H3/b12-9+/t10-/m0/s1
InChIKeyMQVMWQAGRHWHGM-LZAIMSLLSA-N
XLogP3.34
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.34
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

(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029691
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139765
(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856220
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260470
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126025118
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019365
(5E)-3-[(2R)-butan-2-yl]-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126020675
(5Z)-3-butan-2-yl-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50854525
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025685
(5E)-3-[(2S)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025690

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126015438) is (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2cccn2CC)C1=O.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MQVMWQAGRHWHGM-LZAIMSLLSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-10(3)16-13(17)12(19-14(16)18)9-11-7-6-8-15(11)5-2/h6-10H,4-5H2,1-3H3/b12-9+/t10-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 278.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126015438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).