N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide

C17H16ClN3O2S2 — CID 55629908

IUPACN-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide
SMILESCc1csc2nc(CSCCC(=O)Nc3ccccc3Cl)cc(=O)n12
InChIInChI=1S/C17H16ClN3O2S2/c1-11-9-25-17-19-12(8-16(23)21(11)17)10-24-7-6-15(22)20-14-5-3-2-4-13(14)18/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyULPWCGAPSKCZSJ-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.98
Rot. Bonds6

About N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide

N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide (PubChem CID 55629908) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide
PubChem CID55629908
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC NameN-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide
SMILESCc1csc2nc(CSCCC(=O)Nc3ccccc3Cl)cc(=O)n12
InChIInChI=1S/C17H16ClN3O2S2/c1-11-9-25-17-19-12(8-16(23)21(11)17)10-24-7-6-15(22)20-14-5-3-2-4-13(14)18/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyULPWCGAPSKCZSJ-UHFFFAOYSA-N
XLogP3.98
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-naphthalen-1-ylacetamide
CID 46346316
3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51168881
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
N-(2-chlorophenyl)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
CID 34509783
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 51168973
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide
CID 47103862
4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336445
N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 20939266
7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17393734
N-(3-cyanophenyl)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168983
7-(furan-2-ylmethylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20873947
7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92828475

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide (CID 55629908) is N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide is Cc1csc2nc(CSCCC(=O)Nc3ccccc3Cl)cc(=O)n12.
What is the InChIKey of N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide?
The InChIKey is ULPWCGAPSKCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-11-9-25-17-19-12(8-16(23)21(11)17)10-24-7-6-15(22)20-14-5-3-2-4-13(14)18/h2-5,8-9H,6-7,10H2,1H3,(H,20,22).
What are the key properties of N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide?
N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide has a molecular weight of 393.92 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 55629908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).