2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C14H20N2O3S2 — CID 62750791

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCN(c1nc2c(s1)C(=O)CC(C)(C)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O3S2/c1-14(2)6-10-12(11(17)7-14)20-13(15-10)16(3)9-4-5-21(18,19)8-9/h9H,4-8H2,1-3H3
InChIKeyXYXKJVCXBDSGGS-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.92
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62750791) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62750791
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCN(c1nc2c(s1)C(=O)CC(C)(C)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O3S2/c1-14(2)6-10-12(11(17)7-14)20-13(15-10)16(3)9-4-5-21(18,19)8-9/h9H,4-8H2,1-3H3
InChIKeyXYXKJVCXBDSGGS-UHFFFAOYSA-N
XLogP1.92
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

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Related Compounds

2-[cyclohexyl(methyl)amino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62756729
5,5-dimethyl-2-[methyl(thiolan-3-yl)amino]-4,6-dihydro-1,3-benzothiazol-7-one
CID 62757637
1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea
CID 20504323
4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
CID 80687059
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 587874
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-propyl-1,3-thiazol-5-yl]methanol
CID 55117241
4-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-(ethylaminomethyl)-N-methyl-1,3-thiazol-2-amine
CID 63917935
2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765116
2-[2-(dimethylamino)ethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 115346933
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977204
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961798
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2230377

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 62750791) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CN(c1nc2c(s1)C(=O)CC(C)(C)C2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is XYXKJVCXBDSGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-14(2)6-10-12(11(17)7-14)20-13(15-10)16(3)9-4-5-21(18,19)8-9/h9H,4-8H2,1-3H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 328.46 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62750791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).