ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate

C21H22N2O5S — CID 1031440

IUPACethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCS[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O5S/c1-2-26-20(24)14-3-6-16(7-4-14)22-21(25)23-9-12-29-19(23)15-5-8-17-18(13-15)28-11-10-27-17/h3-8,13,19H,2,9-12H2,1H3,(H,22,25)/t19-/m1/s1
InChIKeyKCGBLZMRIUHGHT-LJQANCHMSA-N
MW414.48 g/mol
LogP3.91
Rot. Bonds4

About ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate

ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate (PubChem CID 1031440) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
PubChem CID1031440
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCS[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O5S/c1-2-26-20(24)14-3-6-16(7-4-14)22-21(25)23-9-12-29-19(23)15-5-8-17-18(13-15)28-11-10-27-17/h3-8,13,19H,2,9-12H2,1H3,(H,22,25)/t19-/m1/s1
InChIKeyKCGBLZMRIUHGHT-LJQANCHMSA-N
XLogP3.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183
(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 1025146
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-thiazolidine-3-carboxamide
CID 122329146
N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 4062612
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4107138
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025508
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-naphthalen-1-yl-1,3-thiazolidine-3-carboxamide
CID 4197593
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 93115048
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3256733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate (CID 1031440) is ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCS[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate?
The InChIKey is KCGBLZMRIUHGHT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-26-20(24)14-3-6-16(7-4-14)22-21(25)23-9-12-29-19(23)15-5-8-17-18(13-15)28-11-10-27-17/h3-8,13,19H,2,9-12H2,1H3,(H,22,25)/t19-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 1031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).