2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C22H17N5O3S2 — CID 135443907

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1
InChIInChI=1S/C22H17N5O3S2/c1-2-30-14-8-9-16-17(10-14)32-22(24-16)25-18(28)12-31-21-26-19(13-6-4-3-5-7-13)15(11-23)20(29)27-21/h3-10H,2,12H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyMGIHBMLNJBQIJZ-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.05
Rot. Bonds7

About 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 135443907) has the molecular formula C22H17N5O3S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID135443907
Molecular FormulaC22H17N5O3S2
Molecular Weight463.54 g/mol
Exact Mass463.08
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1
InChIInChI=1S/C22H17N5O3S2/c1-2-30-14-8-9-16-17(10-14)32-22(24-16)25-18(28)12-31-21-26-19(13-6-4-3-5-7-13)15(11-23)20(29)27-21/h3-10H,2,12H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyMGIHBMLNJBQIJZ-UHFFFAOYSA-N
XLogP4.05
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427762
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1164426
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[5-methyl-4-(2-methylpropyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 5299734
2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 156597788
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23801465
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 4185125

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 135443907) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MGIHBMLNJBQIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S2/c1-2-30-14-8-9-16-17(10-14)32-22(24-16)25-18(28)12-31-21-26-19(13-6-4-3-5-7-13)15(11-23)20(29)27-21/h3-10H,2,12H2,1H3,(H,24,25,28)(H,26,27,29).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 463.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 135443907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).