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

C19H17BrN2O3S — CID 171978367

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(NCN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-2-25-16-9-7-15(8-10-16)21-12-22-18(23)17(26-19(22)24)11-13-3-5-14(20)6-4-13/h3-11,21H,2,12H2,1H3/b17-11-
InChIKeyVPGNCILBCUYAGQ-BOPFTXTBSA-N
MW433.33 g/mol
LogP4.95
Rot. Bonds6

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

(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 171978367) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID171978367
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(NCN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-2-25-16-9-7-15(8-10-16)21-12-22-18(23)17(26-19(22)24)11-13-3-5-14(20)6-4-13/h3-11,21H,2,12H2,1H3/b17-11-
InChIKeyVPGNCILBCUYAGQ-BOPFTXTBSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105319
3-[(4-iodoanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2865413
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 1345105
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126111862
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902153
4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide
CID 16630379
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
5-[(4-ethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73462937
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 171978367) is (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(NCN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VPGNCILBCUYAGQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-2-25-16-9-7-15(8-10-16)21-12-22-18(23)17(26-19(22)24)11-13-3-5-14(20)6-4-13/h3-11,21H,2,12H2,1H3/b17-11-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.33 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171978367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).