(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C15H10Cl2N2O2S — CID 7730111

IUPAC(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1cccc1/C=C1/SC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C15H10Cl2N2O2S/c1-18-6-2-3-9(18)8-13-14(20)19(15(21)22-13)10-4-5-11(16)12(17)7-10/h2-8H,1H3/b13-8+
InChIKeyIUHKCBWLXWNCMM-MDWZMJQESA-N
MW353.23 g/mol
LogP4.57
Rot. Bonds2

About (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 7730111) has the molecular formula C15H10Cl2N2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID7730111
Molecular FormulaC15H10Cl2N2O2S
Molecular Weight353.23 g/mol
Exact Mass351.98
IUPAC Name(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1cccc1/C=C1/SC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C15H10Cl2N2O2S/c1-18-6-2-3-9(18)8-13-14(20)19(15(21)22-13)10-4-5-11(16)12(17)7-10/h2-8H,1H3/b13-8+
InChIKeyIUHKCBWLXWNCMM-MDWZMJQESA-N
XLogP4.57
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 7730111) is (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cn1cccc1/C=C1/SC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IUHKCBWLXWNCMM-MDWZMJQESA-N. The full InChI is InChI=1S/C15H10Cl2N2O2S/c1-18-6-2-3-9(18)8-13-14(20)19(15(21)22-13)10-4-5-11(16)12(17)7-10/h2-8H,1H3/b13-8+.
What are the key properties of (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.23 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 7730111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).