7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one

C15H16N4O3S2 — CID 135925147

IUPAC7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3c(=O)[nH]cnc3c2)cs1
InChIInChI=1S/C15H16N4O3S2/c1-24(21,22)5-4-16-7-14-19-13(8-23-14)10-2-3-11-12(6-10)17-9-18-15(11)20/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,17,18,20)
InChIKeyABWAWTYIAYGHDI-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.18
Rot. Bonds6

About 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one

7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one (PubChem CID 135925147) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one
PubChem CID135925147
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3c(=O)[nH]cnc3c2)cs1
InChIInChI=1S/C15H16N4O3S2/c1-24(21,22)5-4-16-7-14-19-13(8-23-14)10-2-3-11-12(6-10)17-9-18-15(11)20/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,17,18,20)
InChIKeyABWAWTYIAYGHDI-UHFFFAOYSA-N
XLogP1.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one (CID 135925147) is 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one is CS(=O)(=O)CCNCc1nc(-c2ccc3c(=O)[nH]cnc3c2)cs1.
What is the InChIKey of 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one?
The InChIKey is ABWAWTYIAYGHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-24(21,22)5-4-16-7-14-19-13(8-23-14)10-2-3-11-12(6-10)17-9-18-15(11)20/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,17,18,20).
What are the key properties of 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one?
7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one has a molecular weight of 364.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135925147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).