5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one

C14H20N2OS2 — CID 62757637

IUPAC5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCN(c1nc2c(s1)C(=O)CC(C)(C)C2)C1CCSC1
InChIInChI=1S/C14H20N2OS2/c1-14(2)6-10-12(11(17)7-14)19-13(15-10)16(3)9-4-5-18-8-9/h9H,4-8H2,1-3H3
InChIKeyPBQKIACJUIRLGE-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.24
Rot. Bonds2

About 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62757637) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62757637
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCN(c1nc2c(s1)C(=O)CC(C)(C)C2)C1CCSC1
InChIInChI=1S/C14H20N2OS2/c1-14(2)6-10-12(11(17)7-14)19-13(15-10)16(3)9-4-5-18-8-9/h9H,4-8H2,1-3H3
InChIKeyPBQKIACJUIRLGE-UHFFFAOYSA-N
XLogP3.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one (CID 62757637) is 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one is CN(c1nc2c(s1)C(=O)CC(C)(C)C2)C1CCSC1.
What is the InChIKey of 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is PBQKIACJUIRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-14(2)6-10-12(11(17)7-14)19-13(15-10)16(3)9-4-5-18-8-9/h9H,4-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 296.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62757637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).