2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide

C26H23N3O5S — CID 41244936

IUPAC2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H23N3O5S/c1-32-20-10-6-5-9-19(20)28-24(30)14-23-25(31)29(26(35-23)27-18-7-3-2-4-8-18)15-17-11-12-21-22(13-17)34-16-33-21/h2-13,23H,14-16H2,1H3,(H,28,30)/b27-26-/t23-/m0/s1
InChIKeyJMTPNRUSUMOVPQ-WOLPYFHWSA-N
MW489.55 g/mol
LogP4.58
Rot. Bonds7

About 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide

2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 41244936) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID41244936
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H23N3O5S/c1-32-20-10-6-5-9-19(20)28-24(30)14-23-25(31)29(26(35-23)27-18-7-3-2-4-8-18)15-17-11-12-21-22(13-17)34-16-33-21/h2-13,23H,14-16H2,1H3,(H,28,30)/b27-26-/t23-/m0/s1
InChIKeyJMTPNRUSUMOVPQ-WOLPYFHWSA-N
XLogP4.58
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(2-methoxyphenyl)acetamide
CID 42990588
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2363147
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2363142
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41242479
2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-methylacetamide
CID 5033331
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-[(2-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 25402558
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2393096
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2393099
2-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 3308000
N-(2,5-dimethoxyphenyl)-2-[(5R)-4-oxo-2-phenylimino-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
CID 41056673
N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 2363014

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide (CID 41244936) is 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is JMTPNRUSUMOVPQ-WOLPYFHWSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-32-20-10-6-5-9-19(20)28-24(30)14-23-25(31)29(26(35-23)27-18-7-3-2-4-8-18)15-17-11-12-21-22(13-17)34-16-33-21/h2-13,23H,14-16H2,1H3,(H,28,30)/b27-26-/t23-/m0/s1.
What are the key properties of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide?
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 41244936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).