(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C17H18BrNO4S — CID 126073511

IUPAC(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O
InChIInChI=1S/C17H18BrNO4S/c1-4-7-19-16(20)14(24-17(19)21)10-11-8-12(18)15(23-6-3)13(9-11)22-5-2/h4,8-10H,1,5-7H2,2-3H3/b14-10+
InChIKeyBPNLWNWZYNYCHM-GXDHUFHOSA-N
MW412.31 g/mol
LogP4.47
Rot. Bonds7

About (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126073511) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126073511
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O
InChIInChI=1S/C17H18BrNO4S/c1-4-7-19-16(20)14(24-17(19)21)10-11-8-12(18)15(23-6-3)13(9-11)22-5-2/h4,8-10H,1,5-7H2,2-3H3/b14-10+
InChIKeyBPNLWNWZYNYCHM-GXDHUFHOSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073750
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126074320
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126108919
ethyl 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641682
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210184
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210027
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2928293
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126079792
2-[2-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126251329
ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126078482
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281705

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126073511) is (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is BPNLWNWZYNYCHM-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-4-7-19-16(20)14(24-17(19)21)10-11-8-12(18)15(23-6-3)13(9-11)22-5-2/h4,8-10H,1,5-7H2,2-3H3/b14-10+.
What are the key properties of (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 412.31 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126073511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).