(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C16H13ClN2O2S — CID 126073478

IUPAC(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H13ClN2O2S/c1-2-18-15(20)14(22-16(18)21)10-13-4-3-9-19(13)12-7-5-11(17)6-8-12/h3-10H,2H2,1H3/b14-10+
InChIKeyPDLXAJBBEHIEQO-GXDHUFHOSA-N
MW332.81 g/mol
LogP4.19
Rot. Bonds3

About (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126073478) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126073478
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H13ClN2O2S/c1-2-18-15(20)14(22-16(18)21)10-13-4-3-9-19(13)12-7-5-11(17)6-8-12/h3-10H,2H2,1H3/b14-10+
InChIKeyPDLXAJBBEHIEQO-GXDHUFHOSA-N
XLogP4.19
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.19
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-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2162019
ethyl 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288108
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2171142
5-[(1-phenylpyrrol-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1334258
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390
3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 3398817
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126133114
tert-butyl 2-[5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3985477
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126240594
(5E)-3-(3-methoxypropyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126242035
(5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126149551

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126073478) is (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is PDLXAJBBEHIEQO-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-2-18-15(20)14(22-16(18)21)10-13-4-3-9-19(13)12-7-5-11(17)6-8-12/h3-10H,2H2,1H3/b14-10+.
What are the key properties of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 332.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126073478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).