methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate

C17H16N2O3S — CID 130385602

IUPACmethyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CSC2c2cccnc2)c(C)c1
InChIInChI=1S/C17H16N2O3S/c1-11-8-12(17(21)22-2)5-6-14(11)19-15(20)10-23-16(19)13-4-3-7-18-9-13/h3-9,16H,10H2,1-2H3
InChIKeyCYCPXWCHKXISBH-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.96
Rot. Bonds3

About methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate

methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate (PubChem CID 130385602) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate
PubChem CID130385602
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CSC2c2cccnc2)c(C)c1
InChIInChI=1S/C17H16N2O3S/c1-11-8-12(17(21)22-2)5-6-14(11)19-15(20)10-23-16(19)13-4-3-7-18-9-13/h3-9,16H,10H2,1-2H3
InChIKeyCYCPXWCHKXISBH-UHFFFAOYSA-N
XLogP2.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate?
The IUPAC name of methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate (CID 130385602) is methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate is COC(=O)c1ccc(N2C(=O)CSC2c2cccnc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate?
The InChIKey is CYCPXWCHKXISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-8-12(17(21)22-2)5-6-14(11)19-15(20)10-23-16(19)13-4-3-7-18-9-13/h3-9,16H,10H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate?
methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate has a molecular weight of 328.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate is sourced from PubChem (CID 130385602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).