5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C20H20N4O2S — CID 44577920

IUPAC5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1
InChIInChI=1S/C20H20N4O2S/c1-20(2)8-14-18(16(25)9-20)27-19(23-14)24-5-6-26-17-4-3-12(7-15(17)24)13-10-21-22-11-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyFGYFHSJPCQLYOA-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.22
Rot. Bonds2

About 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44577920) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44577920
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1
InChIInChI=1S/C20H20N4O2S/c1-20(2)8-14-18(16(25)9-20)27-19(23-14)24-5-6-26-17-4-3-12(7-15(17)24)13-10-21-22-11-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyFGYFHSJPCQLYOA-UHFFFAOYSA-N
XLogP4.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 44577920) is 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is FGYFHSJPCQLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-20(2)8-14-18(16(25)9-20)27-19(23-14)24-5-6-26-17-4-3-12(7-15(17)24)13-10-21-22-11-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 380.47 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44577920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).