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

C20H19N3O2S2 — CID 66648603

IUPAC5,5-dimethyl-2-[6-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5nccs5)cc43)nc2C1
InChIInChI=1S/C20H19N3O2S2/c1-20(2)10-13-17(15(24)11-20)27-19(22-13)23-6-7-25-16-4-3-12(9-14(16)23)18-21-5-8-26-18/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyQQDHJXGANDPAPX-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.95
Rot. Bonds2

About 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

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 (PubChem CID 66648603) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5-dimethyl-2-[6-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66648603
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name5,5-dimethyl-2-[6-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5nccs5)cc43)nc2C1
InChIInChI=1S/C20H19N3O2S2/c1-20(2)10-13-17(15(24)11-20)27-19(22-13)23-6-7-25-16-4-3-12(9-14(16)23)18-21-5-8-26-18/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyQQDHJXGANDPAPX-UHFFFAOYSA-N
XLogP4.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24955799
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
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-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648586
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
2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66653436
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
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
2-(6-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44577917
2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66648281
6,6-dimethyl-2-[6-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44580274
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5nccs5)cc43)nc2C1.
What is the InChIKey of 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?
The InChIKey is QQDHJXGANDPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-20(2)10-13-17(15(24)11-20)27-19(22-13)23-6-7-25-16-4-3-12(9-14(16)23)18-21-5-8-26-18/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 397.53 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66648603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).