N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide

C17H17N3O3S — CID 123746108

IUPACN-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(C)nc1)CC2
InChIInChI=1S/C17H17N3O3S/c1-3-13(21)20-17-19-12-7-6-11(15(23)16(12)24-17)14(22)10-5-4-9(2)18-8-10/h4-5,8,11H,3,6-7H2,1-2H3,(H,19,20,21)
InChIKeyFUSCDQXHGQNCHN-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.82
Rot. Bonds4

About N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide

N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide (PubChem CID 123746108) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
PubChem CID123746108
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(C)nc1)CC2
InChIInChI=1S/C17H17N3O3S/c1-3-13(21)20-17-19-12-7-6-11(15(23)16(12)24-17)14(22)10-5-4-9(2)18-8-10/h4-5,8,11H,3,6-7H2,1-2H3,(H,19,20,21)
InChIKeyFUSCDQXHGQNCHN-UHFFFAOYSA-N
XLogP2.82
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
O-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91396536
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
S-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 59255904
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 90838112
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
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
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
CID 143553754
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166

Frequently Asked Questions

What is the IUPAC name of N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide (CID 123746108) is N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1ccc(C)nc1)CC2.
What is the InChIKey of N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is FUSCDQXHGQNCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-13(21)20-17-19-12-7-6-11(15(23)16(12)24-17)14(22)10-5-4-9(2)18-8-10/h4-5,8,11H,3,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide?
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 343.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 123746108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).