(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C13H11BrINO3S — CID 126241697

IUPAC(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O
InChIInChI=1S/C13H11BrINO3S/c1-2-3-16-12(18)10(20-13(16)19)6-7-4-8(14)11(17)9(15)5-7/h4-6,17H,2-3H2,1H3/b10-6+
InChIKeyBUPAOHRJPYGMSM-UXBLZVDNSA-N
MW468.11 g/mol
LogP4.21
Rot. Bonds3

About (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126241697) has the molecular formula C13H11BrINO3S and a molecular weight of 468.11 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126241697
Molecular FormulaC13H11BrINO3S
Molecular Weight468.11 g/mol
Exact Mass466.87
IUPAC Name(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O
InChIInChI=1S/C13H11BrINO3S/c1-2-3-16-12(18)10(20-13(16)19)6-7-4-8(14)11(17)9(15)5-7/h4-6,17H,2-3H2,1H3/b10-6+
InChIKeyBUPAOHRJPYGMSM-UXBLZVDNSA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.11
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5132886
tert-butyl 2-[5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3976760
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126228919
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126079890
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249894
(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126221589
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233370
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126244179

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126241697) is (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is BUPAOHRJPYGMSM-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11BrINO3S/c1-2-3-16-12(18)10(20-13(16)19)6-7-4-8(14)11(17)9(15)5-7/h4-6,17H,2-3H2,1H3/b10-6+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 468.11 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126241697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).