2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one

C20H16BrN3O2S — CID 5186389

IUPAC2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)S1
InChIInChI=1S/C20H16BrN3O2S/c21-14-5-7-15(8-6-14)26-10-9-24-12-13(16-3-1-2-4-17(16)24)11-18-19(25)23-20(22)27-18/h1-8,11-12H,9-10H2,(H2,22,23,25)
InChIKeySYPPGGZEPARMIC-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.41
Rot. Bonds5

About 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 5186389) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
PubChem CID5186389
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)S1
InChIInChI=1S/C20H16BrN3O2S/c21-14-5-7-15(8-6-14)26-10-9-24-12-13(16-3-1-2-4-17(16)24)11-18-19(25)23-20(22)27-18/h1-8,11-12H,9-10H2,(H2,22,23,25)
InChIKeySYPPGGZEPARMIC-UHFFFAOYSA-N
XLogP4.41
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
CID 2278335
2-amino-5-[[2-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895479
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798
(6E)-6-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6369599
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methanol
CID 66399919
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(5Z)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141208

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one (CID 5186389) is 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)S1.
What is the InChIKey of 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is SYPPGGZEPARMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c21-14-5-7-15(8-6-14)26-10-9-24-12-13(16-3-1-2-4-17(16)24)11-18-19(25)23-20(22)27-18/h1-8,11-12H,9-10H2,(H2,22,23,25).
What are the key properties of 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 442.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5186389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).