[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone

C19H18N2O5S — CID 4129926

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCSC2c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5S/c1-12-2-3-13(10-15(12)21(23)24)18(22)20-6-9-27-19(20)14-4-5-16-17(11-14)26-8-7-25-16/h2-5,10-11,19H,6-9H2,1H3
InChIKeyUAGRKCDJQVPVTQ-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.56
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 4129926) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID4129926
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCSC2c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5S/c1-12-2-3-13(10-15(12)21(23)24)18(22)20-6-9-27-19(20)14-4-5-16-17(11-14)26-8-7-25-16/h2-5,10-11,19H,6-9H2,1H3
InChIKeyUAGRKCDJQVPVTQ-UHFFFAOYSA-N
XLogP3.56
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
CID 1024667
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3,5-dimethoxyphenyl)methanone
CID 5236428
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 1024182
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
CID 4206772
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-naphthalen-2-ylmethanone
CID 1024438
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
CID 1031440
[2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4166347
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone (CID 4129926) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCSC2c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is UAGRKCDJQVPVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12-2-3-13(10-15(12)21(23)24)18(22)20-6-9-27-19(20)14-4-5-16-17(11-14)26-8-7-25-16/h2-5,10-11,19H,6-9H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 386.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 4129926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).