3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C21H21N3O3S — CID 60554469

IUPAC3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCCCc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S/c1-13-15(14(2)23-21(26)16(13)12-22)9-10-20(25)27-11-5-8-19-24-17-6-3-4-7-18(17)28-19/h3-4,6-7H,5,8-11H2,1-2H3,(H,23,26)
InChIKeyPBWRBZLTNFIZHB-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.58
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 60554469) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID60554469
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCCCc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S/c1-13-15(14(2)23-21(26)16(13)12-22)9-10-20(25)27-11-5-8-19-24-17-6-3-4-7-18(17)28-19/h3-4,6-7H,5,8-11H2,1-2H3,(H,23,26)
InChIKeyPBWRBZLTNFIZHB-UHFFFAOYSA-N
XLogP3.58
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate with MolForge

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Related Compounds

2-phenylethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808897
2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 60541223
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784099
(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808908
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784389
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784081
[2-(4-fluorophenyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784060
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784198
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 60554469) is 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCCCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is PBWRBZLTNFIZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-15(14(2)23-21(26)16(13)12-22)9-10-20(25)27-11-5-8-19-24-17-6-3-4-7-18(17)28-19/h3-4,6-7H,5,8-11H2,1-2H3,(H,23,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 395.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 60554469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).