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

C23H22ClN3O3S — CID 20857789

IUPAC3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1cc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)ccc1O
InChIInChI=1S/C23H22ClN3O3S/c1-3-30-21-8-15(5-7-20(21)28)17-10-22(29)27-12-26(13-31-23(27)18(17)11-25)16-6-4-14(2)19(24)9-16/h4-9,17,28H,3,10,12-13H2,1-2H3
InChIKeySDIALWIASRGKAN-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.97
Rot. Bonds4

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

3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857789) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857789
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1cc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)ccc1O
InChIInChI=1S/C23H22ClN3O3S/c1-3-30-21-8-15(5-7-20(21)28)17-10-22(29)27-12-26(13-31-23(27)18(17)11-25)16-6-4-14(2)19(24)9-16/h4-9,17,28H,3,10,12-13H2,1-2H3
InChIKeySDIALWIASRGKAN-UHFFFAOYSA-N
XLogP4.97
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857789) is 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1cc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)ccc1O.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is SDIALWIASRGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-3-30-21-8-15(5-7-20(21)28)17-10-22(29)27-12-26(13-31-23(27)18(17)11-25)16-6-4-14(2)19(24)9-16/h4-9,17,28H,3,10,12-13H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 455.97 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-8-(3-ethoxy-4-hydroxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).