N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide

C18H19N3O6S — CID 7482937

IUPACN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
SMILESCOc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-12-4-5-13(10-16(12)21(23)24)18(22)19-15-7-6-14(11-17(15)27-2)20-8-3-9-28(20,25)26/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyNAHBRSZWSRMIRB-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.70
Rot. Bonds5

About N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide (PubChem CID 7482937) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
PubChem CID7482937
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
SMILESCOc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-12-4-5-13(10-16(12)21(23)24)18(22)19-15-7-6-14(11-17(15)27-2)20-8-3-9-28(20,25)26/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyNAHBRSZWSRMIRB-UHFFFAOYSA-N
XLogP2.70
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide 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

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43955577
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 7483183
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]naphthalene-2-carboxamide
CID 7482934
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 7483263
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
CID 43955576
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-3-methoxy-4-methylbenzamide
CID 55815169
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 7627594
ethyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]carbamate
CID 7627634
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
N-(5-bromo-2-methoxyphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55905131
N-(2,4-dimethoxyphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686036

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide (CID 7482937) is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide is COc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NAHBRSZWSRMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-12-4-5-13(10-16(12)21(23)24)18(22)19-15-7-6-14(11-17(15)27-2)20-8-3-9-28(20,25)26/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide?
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 405.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-3-nitrobenzamide is sourced from PubChem (CID 7482937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).