N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide

C21H21N3O4S — CID 146076678

IUPACN-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)c2ccccc2[nH]c1=O
InChIInChI=1S/C21H21N3O4S/c1-14-19(17-8-2-3-9-18(17)23-20(14)25)21(26)22-16-7-4-6-15(12-16)13-24-10-5-11-29(24,27)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,26)(H,23,25)
InChIKeyCMLMITICNYEKCO-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.62
Rot. Bonds4

About N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide

N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 146076678) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide
PubChem CID146076678
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)c2ccccc2[nH]c1=O
InChIInChI=1S/C21H21N3O4S/c1-14-19(17-8-2-3-9-18(17)23-20(14)25)21(26)22-16-7-4-6-15(12-16)13-24-10-5-11-29(24,27)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,26)(H,23,25)
InChIKeyCMLMITICNYEKCO-UHFFFAOYSA-N
XLogP2.62
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide (CID 146076678) is N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide is Cc1c(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)c2ccccc2[nH]c1=O.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is CMLMITICNYEKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-19(17-8-2-3-9-18(17)23-20(14)25)21(26)22-16-7-4-6-15(12-16)13-24-10-5-11-29(24,27)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide?
N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 146076678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).