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

C17H17ClN2O2S — CID 24955799

IUPAC2-(6-chloro-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(Cl)cc43)nc2C1
InChIInChI=1S/C17H17ClN2O2S/c1-17(2)8-11-15(13(21)9-17)23-16(19-11)20-5-6-22-14-4-3-10(18)7-12(14)20/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyFYDDRMNMVRLQQZ-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.48
Rot. Bonds1

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

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 24955799) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID24955799
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name2-(6-chloro-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(Cl)cc43)nc2C1
InChIInChI=1S/C17H17ClN2O2S/c1-17(2)8-11-15(13(21)9-17)23-16(19-11)20-5-6-22-14-4-3-10(18)7-12(14)20/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyFYDDRMNMVRLQQZ-UHFFFAOYSA-N
XLogP4.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-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-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 24955799) is 2-(6-chloro-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-chloro-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-chloro-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(Cl)cc43)nc2C1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is FYDDRMNMVRLQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-17(2)8-11-15(13(21)9-17)23-16(19-11)20-5-6-22-14-4-3-10(18)7-12(14)20/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 348.86 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 24955799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).