2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C12H18N2O2S — CID 44578037

IUPAC2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCOCCNc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C12H18N2O2S/c1-12(2)6-8-10(9(15)7-12)17-11(14-8)13-4-5-16-3/h4-7H2,1-3H3,(H,13,14)
InChIKeyMJSPOILSFQESHP-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.36
Rot. Bonds4

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

2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44578037) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44578037
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCOCCNc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C12H18N2O2S/c1-12(2)6-8-10(9(15)7-12)17-11(14-8)13-4-5-16-3/h4-7H2,1-3H3,(H,13,14)
InChIKeyMJSPOILSFQESHP-UHFFFAOYSA-N
XLogP2.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
CID 622262
2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one
CID 587874
N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl)-2-piperidin-1-yl-acetamide
CID 741972
5,5-dimethyl-2-(piperidin-1-yl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 622000
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-ethoxyacetamide
CID 3155103
N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 741973
2-(morpholin-4-yl)-6,7-dihydro-4H-spiro[1,3-benzothiazole-5,1''-cyclohexane]-7-one
CID 11998445
rac-2-morpholino-5-propyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 11998447
rac-5-methyl-2-morpholino-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 11998448
2-(morpholin-4-yl)-6,7-dihydro-4H-spiro[1,3-benzothiazole-5,1''-cyclopentane]-7-one
CID 16081736
2-(diethylamino)-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
CID 2872481
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)cyclopropanecarboxamide
CID 3152380

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 44578037) is 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is COCCNc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is MJSPOILSFQESHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2)6-8-10(9(15)7-12)17-11(14-8)13-4-5-16-3/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 254.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44578037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).