(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one

C20H15BrN4OS2 — CID 18846111

IUPAC(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2nnc(C)s2)N(c2ccccc2)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN4OS2/c1-12(14-8-10-15(21)11-9-14)17-18(26)25(16-6-4-3-5-7-16)20(28-17)22-19-24-23-13(2)27-19/h3-11H,1-2H3/b17-12-,22-20+
InChIKeyLZXAGHYRQUKELV-RORPNGENSA-N
MW471.41 g/mol
LogP5.81
Rot. Bonds3

About (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18846111) has the molecular formula C20H15BrN4OS2 and a molecular weight of 471.41 g/mol. Its IUPAC name is (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID18846111
Molecular FormulaC20H15BrN4OS2
Molecular Weight471.41 g/mol
Exact Mass469.99
IUPAC Name(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2nnc(C)s2)N(c2ccccc2)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN4OS2/c1-12(14-8-10-15(21)11-9-14)17-18(26)25(16-6-4-3-5-7-16)20(28-17)22-19-24-23-13(2)27-19/h3-11H,1-2H3/b17-12-,22-20+
InChIKeyLZXAGHYRQUKELV-RORPNGENSA-N
XLogP5.81
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (CID 18846111) is (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N/c2nnc(C)s2)N(c2ccccc2)C1=O)c1ccc(Br)cc1.
What is the InChIKey of (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is LZXAGHYRQUKELV-RORPNGENSA-N. The full InChI is InChI=1S/C20H15BrN4OS2/c1-12(14-8-10-15(21)11-9-14)17-18(26)25(16-6-4-3-5-7-16)20(28-17)22-19-24-23-13(2)27-19/h3-11H,1-2H3/b17-12-,22-20+.
What are the key properties of (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?
(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 471.41 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).