2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C17H18N4O2S — CID 90838112

IUPAC2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCNc1ccc(C(=O)C2CCc3nc(NC4CC4)sc3C2=O)cn1
InChIInChI=1S/C17H18N4O2S/c1-18-13-7-2-9(8-19-13)14(22)11-5-6-12-16(15(11)23)24-17(21-12)20-10-3-4-10/h2,7-8,10-11H,3-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyMOLUSMCHHDSLGJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.78
Rot. Bonds5

About 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 90838112) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID90838112
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCNc1ccc(C(=O)C2CCc3nc(NC4CC4)sc3C2=O)cn1
InChIInChI=1S/C17H18N4O2S/c1-18-13-7-2-9(8-19-13)14(22)11-5-6-12-16(15(11)23)24-17(21-12)20-10-3-4-10/h2,7-8,10-11H,3-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyMOLUSMCHHDSLGJ-UHFFFAOYSA-N
XLogP2.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123837792
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea
CID 91292471
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
CID 58256752
S-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 59255904
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
O-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91396536
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
N-[1-ethyl-3-[6-(methylamino)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87688819

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 90838112) is 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is CNc1ccc(C(=O)C2CCc3nc(NC4CC4)sc3C2=O)cn1.
What is the InChIKey of 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is MOLUSMCHHDSLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-18-13-7-2-9(8-19-13)14(22)11-5-6-12-16(15(11)23)24-17(21-12)20-10-3-4-10/h2,7-8,10-11H,3-6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 342.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 90838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).