(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H16BrNO4S — CID 126162636

IUPAC(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OC
InChIInChI=1S/C19H16BrNO4S/c1-24-15-8-4-6-13(17(15)25-2)10-16-18(22)21(19(23)26-16)11-12-5-3-7-14(20)9-12/h3-10H,11H2,1-2H3/b16-10+
InChIKeyNZMSHWDEOSTWEC-MHWRWJLKSA-N
MW434.31 g/mol
LogP4.70
Rot. Bonds5

About (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126162636) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126162636
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OC
InChIInChI=1S/C19H16BrNO4S/c1-24-15-8-4-6-13(17(15)25-2)10-16-18(22)21(19(23)26-16)11-12-5-3-7-14(20)9-12/h3-10H,11H2,1-2H3/b16-10+
InChIKeyNZMSHWDEOSTWEC-MHWRWJLKSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.70
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-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126175686
(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126173903
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665265
(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126168559
(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126366750
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126169095
(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344655
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126159573
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171192
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126164927
(5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667140

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126162636) is (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OC.
What is the InChIKey of (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NZMSHWDEOSTWEC-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-24-15-8-4-6-13(17(15)25-2)10-16-18(22)21(19(23)26-16)11-12-5-3-7-14(20)9-12/h3-10H,11H2,1-2H3/b16-10+.
What are the key properties of (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126162636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).