2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide

C23H20N4O5S — CID 55341102

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1cc(C)c(-c2csc(NC(=O)C(C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n2)cc1C
InChIInChI=1S/C23H20N4O5S/c1-11-8-13(3)16(9-12(11)2)17-10-33-23(24-17)25-20(28)14(4)26-21(29)15-6-5-7-18(27(31)32)19(15)22(26)30/h5-10,14H,1-4H3,(H,24,25,28)
InChIKeyTXDJKJHHXWKHLY-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.27
Rot. Bonds5

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55341102) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID55341102
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1cc(C)c(-c2csc(NC(=O)C(C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n2)cc1C
InChIInChI=1S/C23H20N4O5S/c1-11-8-13(3)16(9-12(11)2)17-10-33-23(24-17)25-20(28)14(4)26-21(29)15-6-5-7-18(27(31)32)19(15)22(26)30/h5-10,14H,1-4H3,(H,24,25,28)
InChIKeyTXDJKJHHXWKHLY-UHFFFAOYSA-N
XLogP4.27
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 46797593
ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336793
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 43050066
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55677481
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
2-(1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 51149975

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide (CID 55341102) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide is Cc1cc(C)c(-c2csc(NC(=O)C(C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n2)cc1C.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is TXDJKJHHXWKHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-11-8-13(3)16(9-12(11)2)17-10-33-23(24-17)25-20(28)14(4)26-21(29)15-6-5-7-18(27(31)32)19(15)22(26)30/h5-10,14H,1-4H3,(H,24,25,28).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 464.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55341102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).