(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione

C20H12BrNO5S — CID 53232115

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(Br)c2)C(=O)N1Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H12BrNO5S/c21-13-3-1-2-11(6-13)7-17-19(25)22(20(26)28-17)10-12-8-18(24)27-16-9-14(23)4-5-15(12)16/h1-9,23H,10H2/b17-7-
InChIKeyGJQRGXNEMVXERK-IDUWFGFVSA-N
MW458.29 g/mol
LogP4.50
Rot. Bonds3

About (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 53232115) has the molecular formula C20H12BrNO5S and a molecular weight of 458.29 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID53232115
Molecular FormulaC20H12BrNO5S
Molecular Weight458.29 g/mol
Exact Mass456.96
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(Br)c2)C(=O)N1Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H12BrNO5S/c21-13-3-1-2-11(6-13)7-17-19(25)22(20(26)28-17)10-12-8-18(24)27-16-9-14(23)4-5-15(12)16/h1-9,23H,10H2/b17-7-
InChIKeyGJQRGXNEMVXERK-IDUWFGFVSA-N
XLogP4.50
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 53232118
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
3-[(2-fluorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232279
(5Z)-3-[(6-chloro-2-oxochromen-4-yl)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 155812185
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232307
5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 157010850
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 53232115) is (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GJQRGXNEMVXERK-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H12BrNO5S/c21-13-3-1-2-11(6-13)7-17-19(25)22(20(26)28-17)10-12-8-18(24)27-16-9-14(23)4-5-15(12)16/h1-9,23H,10H2/b17-7-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 458.29 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 53232115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).