8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C21H17BrClN3OS — CID 20857944

IUPAC8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc(N2CSC3=C(C#N)C(c4ccc(Br)cc4)CC(=O)N3C2)cc1Cl
InChIInChI=1S/C21H17BrClN3OS/c1-13-2-7-16(8-19(13)23)25-11-26-20(27)9-17(14-3-5-15(22)6-4-14)18(10-24)21(26)28-12-25/h2-8,17H,9,11-12H2,1H3
InChIKeyCDEYHKSVIZLJCG-UHFFFAOYSA-N
MW474.81 g/mol
LogP5.63
Rot. Bonds2

About 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857944) has the molecular formula C21H17BrClN3OS and a molecular weight of 474.81 g/mol. Its IUPAC name is 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857944
Molecular FormulaC21H17BrClN3OS
Molecular Weight474.81 g/mol
Exact Mass473.00
IUPAC Name8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc(N2CSC3=C(C#N)C(c4ccc(Br)cc4)CC(=O)N3C2)cc1Cl
InChIInChI=1S/C21H17BrClN3OS/c1-13-2-7-16(8-19(13)23)25-11-26-20(27)9-17(14-3-5-15(22)6-4-14)18(10-24)21(26)28-12-25/h2-8,17H,9,11-12H2,1H3
InChIKeyCDEYHKSVIZLJCG-UHFFFAOYSA-N
XLogP5.63
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857944) is 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccc(N2CSC3=C(C#N)C(c4ccc(Br)cc4)CC(=O)N3C2)cc1Cl.
What is the InChIKey of 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is CDEYHKSVIZLJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3OS/c1-13-2-7-16(8-19(13)23)25-11-26-20(27)9-17(14-3-5-15(22)6-4-14)18(10-24)21(26)28-12-25/h2-8,17H,9,11-12H2,1H3.
What are the key properties of 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 474.81 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-3-(3-chloro-4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).