N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C16H15ClN4O2S2 — CID 154759871

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2nc3ccc(Cl)cc3s2)c(=O)[nH]1
InChIInChI=1S/C16H15ClN4O2S2/c1-8-10(14(23)21-15(18-8)24-2)4-6-13(22)20-16-19-11-5-3-9(17)7-12(11)25-16/h3,5,7H,4,6H2,1-2H3,(H,18,21,23)(H,19,20,22)
InChIKeyFEJLOPMBVBXBRT-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.63
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 154759871) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID154759871
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2nc3ccc(Cl)cc3s2)c(=O)[nH]1
InChIInChI=1S/C16H15ClN4O2S2/c1-8-10(14(23)21-15(18-8)24-2)4-6-13(22)20-16-19-11-5-3-9(17)7-12(11)25-16/h3,5,7H,4,6H2,1-2H3,(H,18,21,23)(H,19,20,22)
InChIKeyFEJLOPMBVBXBRT-UHFFFAOYSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135900639
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135954920
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135874125
N-(4-bromo-2-chlorophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137288214
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 9118132
N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137309139
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 135561915
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 46684094
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 154759871) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2nc3ccc(Cl)cc3s2)c(=O)[nH]1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is FEJLOPMBVBXBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c1-8-10(14(23)21-15(18-8)24-2)4-6-13(22)20-16-19-11-5-3-9(17)7-12(11)25-16/h3,5,7H,4,6H2,1-2H3,(H,18,21,23)(H,19,20,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 394.91 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 154759871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).