N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide

C19H21N3O8S — CID 43955577

IUPACN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O8S/c1-28-16-9-12(21-7-4-8-31(21,26)27)5-6-14(16)20-19(23)13-10-17(29-2)18(30-3)11-15(13)22(24)25/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,23)
InChIKeyDIGGOGRUXRYCTL-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.41
Rot. Bonds7

About N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43955577) has the molecular formula C19H21N3O8S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID43955577
Molecular FormulaC19H21N3O8S
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O8S/c1-28-16-9-12(21-7-4-8-31(21,26)27)5-6-14(16)20-19(23)13-10-17(29-2)18(30-3)11-15(13)22(24)25/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,23)
InChIKeyDIGGOGRUXRYCTL-UHFFFAOYSA-N
XLogP2.41
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
CID 43955576
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 7482937
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 7627594
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]acetamide
CID 7627611
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]naphthalene-2-carboxamide
CID 7482934
ethyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]carbamate
CID 7627634
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 7627668
phenyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]carbamate
CID 7627629
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxybenzoic acid
CID 71252082
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 43955579
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide (CID 43955577) is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is DIGGOGRUXRYCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8S/c1-28-16-9-12(21-7-4-8-31(21,26)27)5-6-14(16)20-19(23)13-10-17(29-2)18(30-3)11-15(13)22(24)25/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,23).
What are the key properties of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 451.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43955577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).