2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one

C17H18N2OS — CID 21236039

IUPAC2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one
SMILESCC1=C(c2ccccc2)N2C(=NC(=O)C3CCCCC32)S1
InChIInChI=1S/C17H18N2OS/c1-11-15(12-7-3-2-4-8-12)19-14-10-6-5-9-13(14)16(20)18-17(19)21-11/h2-4,7-8,13-14H,5-6,9-10H2,1H3
InChIKeyDLRQYYYCHZKFCW-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.88
Rot. Bonds1

About 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one

2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one (PubChem CID 21236039) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one.

Molecular Properties

Compound Name2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one
PubChem CID21236039
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one
SMILESCC1=C(c2ccccc2)N2C(=NC(=O)C3CCCCC32)S1
InChIInChI=1S/C17H18N2OS/c1-11-15(12-7-3-2-4-8-12)19-14-10-6-5-9-13(14)16(20)18-17(19)21-11/h2-4,7-8,13-14H,5-6,9-10H2,1H3
InChIKeyDLRQYYYCHZKFCW-UHFFFAOYSA-N
XLogP3.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one?
The IUPAC name of 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one (CID 21236039) is 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one.
What is the SMILES notation for 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one?
The canonical SMILES for 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one is CC1=C(c2ccccc2)N2C(=NC(=O)C3CCCCC32)S1.
What is the InChIKey of 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one?
The InChIKey is DLRQYYYCHZKFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-15(12-7-3-2-4-8-12)19-14-10-6-5-9-13(14)16(20)18-17(19)21-11/h2-4,7-8,13-14H,5-6,9-10H2,1H3.
What are the key properties of 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one?
2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one has a molecular weight of 298.41 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]quinazolin-5-one is sourced from PubChem (CID 21236039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).