N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C19H18N2O6S — CID 29418178

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cccc(N3CCCS3(=O)=O)c1)OCO2
InChIInChI=1S/C19H18N2O6S/c1-12(22)15-9-17-18(27-11-26-17)10-16(15)20-19(23)13-4-2-5-14(8-13)21-6-3-7-28(21,24)25/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,20,23)
InChIKeyYSUJIHJSOKWABS-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.41
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 29418178) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID29418178
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cccc(N3CCCS3(=O)=O)c1)OCO2
InChIInChI=1S/C19H18N2O6S/c1-12(22)15-9-17-18(27-11-26-17)10-16(15)20-19(23)13-4-2-5-14(8-13)21-6-3-7-28(21,24)25/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,20,23)
InChIKeyYSUJIHJSOKWABS-UHFFFAOYSA-N
XLogP2.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7638785
methyl 2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoate
CID 18134729
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-fluorophenyl)benzamide
CID 51309461
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-fluoro-4-methylphenyl)benzamide
CID 18134910
N-(3,5-dichlorophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 24592557
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
N-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 55972575
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
3-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyphenyl)benzamide
CID 7686104
N-(4-cyanophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18289205
N-(4-amino-3,5-dichlorophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 41492455

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 29418178) is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is CC(=O)c1cc2c(cc1NC(=O)c1cccc(N3CCCS3(=O)=O)c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is YSUJIHJSOKWABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-12(22)15-9-17-18(27-11-26-17)10-16(15)20-19(23)13-4-2-5-14(8-13)21-6-3-7-28(21,24)25/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,20,23).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 402.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 29418178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).