2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C20H18N4O7S — CID 135444380

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O7S/c1-29-12-3-4-13(14(9-12)24(27)28)22-18(25)10-17-19(26)23-20(32-17)21-11-2-5-15-16(8-11)31-7-6-30-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,25)(H,21,23,26)
InChIKeyCROOLYNXGWEQHM-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 135444380) has the molecular formula C20H18N4O7S and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID135444380
Molecular FormulaC20H18N4O7S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O7S/c1-29-12-3-4-13(14(9-12)24(27)28)22-18(25)10-17-19(26)23-20(32-17)21-11-2-5-15-16(8-11)31-7-6-30-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,25)(H,21,23,26)
InChIKeyCROOLYNXGWEQHM-UHFFFAOYSA-N
XLogP2.62
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135691955
2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135453664
2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 136828528
2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135794860
N-(2-methoxy-4-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135953982
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 86261510
2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3426662
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691504
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
N-(2-nitrophenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135816473
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691540

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 135444380) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is CROOLYNXGWEQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7S/c1-29-12-3-4-13(14(9-12)24(27)28)22-18(25)10-17-19(26)23-20(32-17)21-11-2-5-15-16(8-11)31-7-6-30-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,25)(H,21,23,26).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 458.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 135444380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).