N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide

C18H19N3O5S — CID 7483183

IUPACN-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H19N3O5S/c1-12-4-6-15(20-8-3-9-27(20,25)26)11-16(12)19-18(22)14-5-7-17(21(23)24)13(2)10-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyVFFDEGCWBZTNDK-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.00
Rot. Bonds4

About N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide (PubChem CID 7483183) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
PubChem CID7483183
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H19N3O5S/c1-12-4-6-15(20-8-3-9-27(20,25)26)11-16(12)19-18(22)14-5-7-17(21(23)24)13(2)10-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyVFFDEGCWBZTNDK-UHFFFAOYSA-N
XLogP3.00
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 7482937
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 7483263
N-(5-acetyl-2-methylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110618406
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 7483201
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
methyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638849
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-3-methoxy-4-methylbenzamide
CID 55815169
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-(4-methylphenyl)urea
CID 30375019
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 18109023
N-(3-benzamido-4-methylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130016

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide (CID 7483183) is N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide is Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is VFFDEGCWBZTNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12-4-6-15(20-8-3-9-27(20,25)26)11-16(12)19-18(22)14-5-7-17(21(23)24)13(2)10-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 389.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 7483183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).