3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C19H13BrN4O2S — CID 5168621

IUPAC3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=C1Nc2ccccc2C1=c1sc2n(c1=O)CN(c1ccc(Br)cc1)CN=2
InChIInChI=1S/C19H13BrN4O2S/c20-11-5-7-12(8-6-11)23-9-21-19-24(10-23)18(26)16(27-19)15-13-3-1-2-4-14(13)22-17(15)25/h1-8H,9-10H2,(H,22,25)
InChIKeyDEFNRXZAENXCQK-UHFFFAOYSA-N
MW441.31 g/mol
LogP1.88
Rot. Bonds1

About 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 5168621) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID5168621
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=C1Nc2ccccc2C1=c1sc2n(c1=O)CN(c1ccc(Br)cc1)CN=2
InChIInChI=1S/C19H13BrN4O2S/c20-11-5-7-12(8-6-11)23-9-21-19-24(10-23)18(26)16(27-19)15-13-3-1-2-4-14(13)22-17(15)25/h1-8H,9-10H2,(H,22,25)
InChIKeyDEFNRXZAENXCQK-UHFFFAOYSA-N
XLogP1.88
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 5168621) is 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=C1Nc2ccccc2C1=c1sc2n(c1=O)CN(c1ccc(Br)cc1)CN=2.
What is the InChIKey of 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is DEFNRXZAENXCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-11-5-7-12(8-6-11)23-9-21-19-24(10-23)18(26)16(27-19)15-13-3-1-2-4-14(13)22-17(15)25/h1-8H,9-10H2,(H,22,25).
What are the key properties of 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 441.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-(2-oxo-1H-indol-3-ylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 5168621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).