(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate

C39H38N4O13S2 — CID 157310154

IUPAC(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CSCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].COc1cc(C(=O)N2CSC[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C20H20N2O7S.C19H18N2O6S/c1-27-17-8-14(19(23)21-12-30-11-16(21)20(24)28-2)15(22(25)26)9-18(17)29-10-13-6-4-3-5-7-13;1-26-17-7-15(19(23)20-12-28-11-14(20)9-22)16(21(24)25)8-18(17)27-10-13-5-3-2-4-6-13/h3-9,16H,10-12H2,1-2H3;2-9,14H,10-12H2,1H3/t16-;14-/m01/s1
InChIKeyBCYFMHAKDWIPPR-DZQYGSLFSA-N
MW834.88 g/mol
LogP5.77
Rot. Bonds14

About (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate

(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 157310154) has the molecular formula C39H38N4O13S2 and a molecular weight of 834.88 g/mol. Its IUPAC name is (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID157310154
Molecular FormulaC39H38N4O13S2
Molecular Weight834.88 g/mol
Exact Mass834.19
IUPAC Name(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CSCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].COc1cc(C(=O)N2CSC[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C20H20N2O7S.C19H18N2O6S/c1-27-17-8-14(19(23)21-12-30-11-16(21)20(24)28-2)15(22(25)26)9-18(17)29-10-13-6-4-3-5-7-13;1-26-17-7-15(19(23)20-12-28-11-14(20)9-22)16(21(24)25)8-18(17)27-10-13-5-3-2-4-6-13/h3-9,16H,10-12H2,1-2H3;2-9,14H,10-12H2,1H3/t16-;14-/m01/s1
InChIKeyBCYFMHAKDWIPPR-DZQYGSLFSA-N
XLogP5.77
TPSA207.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.88
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate (CID 157310154) is (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CSCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].COc1cc(C(=O)N2CSC[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is BCYFMHAKDWIPPR-DZQYGSLFSA-N. The full InChI is InChI=1S/C20H20N2O7S.C19H18N2O6S/c1-27-17-8-14(19(23)21-12-30-11-16(21)20(24)28-2)15(22(25)26)9-18(17)29-10-13-6-4-3-5-7-13;1-26-17-7-15(19(23)20-12-28-11-14(20)9-22)16(21(24)25)8-18(17)27-10-13-5-3-2-4-6-13/h3-9,16H,10-12H2,1-2H3;2-9,14H,10-12H2,1H3/t16-;14-/m01/s1.
What are the key properties of (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 834.88 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 157310154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).