8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C14H10ClN3OS — CID 749988

IUPAC8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCCS2
InChIInChI=1S/C14H10ClN3OS/c15-10-4-2-9(3-5-10)12-11(8-16)13(19)18-6-1-7-20-14(18)17-12/h2-5H,1,6-7H2
InChIKeyKCNBYJLHYHDGMM-UHFFFAOYSA-N
MW303.77 g/mol
LogP2.93
Rot. Bonds1

About 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 749988) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID749988
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCCS2
InChIInChI=1S/C14H10ClN3OS/c15-10-4-2-9(3-5-10)12-11(8-16)13(19)18-6-1-7-20-14(18)17-12/h2-5H,1,6-7H2
InChIKeyKCNBYJLHYHDGMM-UHFFFAOYSA-N
XLogP2.93
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 749988) is 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCCS2.
What is the InChIKey of 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is KCNBYJLHYHDGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c15-10-4-2-9(3-5-10)12-11(8-16)13(19)18-6-1-7-20-14(18)17-12/h2-5H,1,6-7H2.
What are the key properties of 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 303.77 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 749988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).