3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C22H15N3O3S — CID 139226962

IUPAC3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCc1ccc(-c2nc3sc(-c4ccc(C)cc4)c(O)c(=O)n3c(=O)c2C#N)cc1
InChIInChI=1S/C22H15N3O3S/c1-12-3-7-14(8-4-12)17-16(11-23)20(27)25-21(28)18(26)19(29-22(25)24-17)15-9-5-13(2)6-10-15/h3-10,26H,1-2H3
InChIKeyKIPMKKSIVIEINO-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.64
Rot. Bonds2

About 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile

3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 139226962) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID139226962
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCc1ccc(-c2nc3sc(-c4ccc(C)cc4)c(O)c(=O)n3c(=O)c2C#N)cc1
InChIInChI=1S/C22H15N3O3S/c1-12-3-7-14(8-4-12)17-16(11-23)20(27)25-21(28)18(26)19(29-22(25)24-17)15-9-5-13(2)6-10-15/h3-10,26H,1-2H3
InChIKeyKIPMKKSIVIEINO-UHFFFAOYSA-N
XLogP3.64
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 139226962) is 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile is Cc1ccc(-c2nc3sc(-c4ccc(C)cc4)c(O)c(=O)n3c(=O)c2C#N)cc1.
What is the InChIKey of 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is KIPMKKSIVIEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c1-12-3-7-14(8-4-12)17-16(11-23)20(27)25-21(28)18(26)19(29-22(25)24-17)15-9-5-13(2)6-10-15/h3-10,26H,1-2H3.
What are the key properties of 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 401.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 139226962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).