N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide

C18H15N3O5S2 — CID 2397850

IUPACN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5S2/c1-11-13(5-2-6-14(11)21(25)26)16(22)19-7-8-20-17(23)15(28-18(20)24)10-12-4-3-9-27-12/h2-6,9-10H,7-8H2,1H3,(H,19,22)/b15-10+
InChIKeyAAPUXBODJIJXSY-XNTDXEJSSA-N
MW417.47 g/mol
LogP3.43
Rot. Bonds6

About N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 2397850) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID2397850
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC NameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5S2/c1-11-13(5-2-6-14(11)21(25)26)16(22)19-7-8-20-17(23)15(28-18(20)24)10-12-4-3-9-27-12/h2-6,9-10H,7-8H2,1H3,(H,19,22)/b15-10+
InChIKeyAAPUXBODJIJXSY-XNTDXEJSSA-N
XLogP3.43
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate
CID 2378625
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 2386333
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzamide
CID 6091920
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 6515414
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 2408131
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxyphenoxy)propanamide
CID 2385521
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2409389

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide (CID 2397850) is N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is AAPUXBODJIJXSY-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-11-13(5-2-6-14(11)21(25)26)16(22)19-7-8-20-17(23)15(28-18(20)24)10-12-4-3-9-27-12/h2-6,9-10H,7-8H2,1H3,(H,19,22)/b15-10+.
What are the key properties of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 417.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 2397850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).