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

C20H12ClNO3S2 — CID 126224571

IUPAC(5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H12ClNO3S2/c21-13-5-4-6-14(11-13)22-19(23)17(27-20(22)24)12-15-9-10-18(25-15)26-16-7-2-1-3-8-16/h1-12H/b17-12+
InChIKeyUSDQTCGKYUBECR-SFQUDFHCSA-N
MW413.91 g/mol
LogP6.33
Rot. Bonds4

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

(5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126224571) has the molecular formula C20H12ClNO3S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126224571
Molecular FormulaC20H12ClNO3S2
Molecular Weight413.91 g/mol
Exact Mass412.99
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H12ClNO3S2/c21-13-5-4-6-14(11-13)22-19(23)17(27-20(22)24)12-15-9-10-18(25-15)26-16-7-2-1-3-8-16/h1-12H/b17-12+
InChIKeyUSDQTCGKYUBECR-SFQUDFHCSA-N
XLogP6.33
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126216204
(5E)-3-(3-chlorophenyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840438
(5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126219752
(5E)-3-(3-chlorophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126222245
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50871047
(5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1362551
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837393
4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126205735
4-[[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763223
(5E)-3-(3-phenylpropyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126149900
(5Z)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1275695
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50871007

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126224571) is (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is USDQTCGKYUBECR-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H12ClNO3S2/c21-13-5-4-6-14(11-13)22-19(23)17(27-20(22)24)12-15-9-10-18(25-15)26-16-7-2-1-3-8-16/h1-12H/b17-12+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 413.91 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126224571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).