(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C14H10BrNO3S — CID 1245137

IUPAC(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OC)c(Br)c2)C1=O
InChIInChI=1S/C14H10BrNO3S/c1-3-6-16-13(17)12(20-14(16)18)8-9-4-5-11(19-2)10(15)7-9/h1,4-5,7-8H,6H2,2H3/b12-8-
InChIKeyRMOOQRQSPHLZKH-WQLSENKSSA-N
MW352.21 g/mol
LogP3.13
Rot. Bonds3

About (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1245137) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1245137
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OC)c(Br)c2)C1=O
InChIInChI=1S/C14H10BrNO3S/c1-3-6-16-13(17)12(20-14(16)18)8-9-4-5-11(19-2)10(15)7-9/h1,4-5,7-8H,6H2,2H3/b12-8-
InChIKeyRMOOQRQSPHLZKH-WQLSENKSSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913988
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913856
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208920
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 7322138
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 4545708
2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1227929
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2910834
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1245137) is (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc(OC)c(Br)c2)C1=O.
What is the InChIKey of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is RMOOQRQSPHLZKH-WQLSENKSSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c1-3-6-16-13(17)12(20-14(16)18)8-9-4-5-11(19-2)10(15)7-9/h1,4-5,7-8H,6H2,2H3/b12-8-.
What are the key properties of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 352.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1245137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).