2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C20H20N4O2S — CID 66648414

IUPAC2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-n5ccnc5)cc43)nc2C1
InChIInChI=1S/C20H20N4O2S/c1-20(2)10-14-18(16(25)11-20)27-19(22-14)24-7-8-26-17-4-3-13(9-15(17)24)23-6-5-21-12-23/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyCIVMWWIYIXEACU-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.01
Rot. Bonds2

About 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66648414) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66648414
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-n5ccnc5)cc43)nc2C1
InChIInChI=1S/C20H20N4O2S/c1-20(2)10-14-18(16(25)11-20)27-19(22-14)24-7-8-26-17-4-3-13(9-15(17)24)23-6-5-21-12-23/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyCIVMWWIYIXEACU-UHFFFAOYSA-N
XLogP4.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

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Related Compounds

2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24956519
5,5-dimethyl-2-[6-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648603
2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648542
5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648586
N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 66648268
6,6-dimethyl-2-[6-(4-pyridin-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67187561
2-[6-(4-fluoroanilino)-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67184965
6,6-dimethyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 58441778
6,6-dimethyl-2-[6-[(3-methylimidazol-4-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67189411
2-[6-[3-(4-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67187108
6,6-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44593631
2-[6-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 67188143

Frequently Asked Questions

What is the IUPAC name of 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66648414) is 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOc4ccc(-n5ccnc5)cc43)nc2C1.
What is the InChIKey of 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is CIVMWWIYIXEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-20(2)10-14-18(16(25)11-20)27-19(22-14)24-7-8-26-17-4-3-13(9-15(17)24)23-6-5-21-12-23/h3-6,9,12H,7-8,10-11H2,1-2H3.
What are the key properties of 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 380.47 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66648414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).