N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide

C23H16Cl2N2O4S — CID 93127212

IUPACN-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide
SMILESO=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc3c(c2)OCO3)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O4S/c24-17-6-4-13(9-18(17)25)22(29)26-15-3-1-2-14(8-15)23-27(21(28)11-32-23)16-5-7-19-20(10-16)31-12-30-19/h1-10,23H,11-12H2,(H,26,29)/t23-/m0/s1
InChIKeyGVHYALTXTCVBQD-QHCPKHFHSA-N
MW487.36 g/mol
LogP5.75
Rot. Bonds4

About N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide

N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide (PubChem CID 93127212) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide
PubChem CID93127212
Molecular FormulaC23H16Cl2N2O4S
Molecular Weight487.36 g/mol
Exact Mass486.02
IUPAC NameN-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide
SMILESO=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc3c(c2)OCO3)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2N2O4S/c24-17-6-4-13(9-18(17)25)22(29)26-15-3-1-2-14(8-15)23-27(21(28)11-32-23)16-5-7-19-20(10-16)31-12-30-19/h1-10,23H,11-12H2,(H,26,29)/t23-/m0/s1
InChIKeyGVHYALTXTCVBQD-QHCPKHFHSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 93125057
N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
CID 93127190
N-[3-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-fluorobenzamide
CID 42667093
N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 71956464
(2R)-N-[3-[(2R)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
CID 93127208
4-chloro-N-[3-[(2R)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125852
N-[4-[3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide
CID 42807473
N-[3-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-fluorobenzamide
CID 42804661
N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 93125671
2-chloro-N-[3-[(2R)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125328
4-bromo-N-[3-[(2R)-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93124773
4-methoxy-N-[3-[(2S)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127088

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide (CID 93127212) is N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide is O=C(Nc1cccc([C@@H]2SCC(=O)N2c2ccc3c(c2)OCO3)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide?
The InChIKey is GVHYALTXTCVBQD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c24-17-6-4-13(9-18(17)25)22(29)26-15-3-1-2-14(8-15)23-27(21(28)11-32-23)16-5-7-19-20(10-16)31-12-30-19/h1-10,23H,11-12H2,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide?
N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide has a molecular weight of 487.36 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 93127212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).