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

C14H12N4O3S — CID 99647141

IUPACN-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)[C@@H](C(=O)c1cncnc1)CC2
InChIInChI=1S/C14H12N4O3S/c1-7(19)17-14-18-10-3-2-9(12(21)13(10)22-14)11(20)8-4-15-6-16-5-8/h4-6,9H,2-3H2,1H3,(H,17,18,19)/t9-/m1/s1
InChIKeyPKRXAWAAALWYGH-SECBINFHSA-N
MW316.34 g/mol
LogP1.52
Rot. Bonds3

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

N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide (PubChem CID 99647141) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
PubChem CID99647141
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC NameN-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)[C@@H](C(=O)c1cncnc1)CC2
InChIInChI=1S/C14H12N4O3S/c1-7(19)17-14-18-10-3-2-9(12(21)13(10)22-14)11(20)8-4-15-6-16-5-8/h4-6,9H,2-3H2,1H3,(H,17,18,19)/t9-/m1/s1
InChIKeyPKRXAWAAALWYGH-SECBINFHSA-N
XLogP1.52
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123837792
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
S-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 59255904
O-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91396536
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 90838112
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
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
S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
CID 143553754

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide (CID 99647141) is N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(s1)C(=O)[C@@H](C(=O)c1cncnc1)CC2.
What is the InChIKey of N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PKRXAWAAALWYGH-SECBINFHSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-7(19)17-14-18-10-3-2-9(12(21)13(10)22-14)11(20)8-4-15-6-16-5-8/h4-6,9H,2-3H2,1H3,(H,17,18,19)/t9-/m1/s1.
What are the key properties of N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide?
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 316.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 99647141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).