N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C22H16N6O6S — CID 108728877

IUPACN-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cccc(-c2csc3nc(NC(=O)CCN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)nn23)c1
InChIInChI=1S/C22H16N6O6S/c1-34-13-5-2-4-12(10-13)16-11-35-22-24-21(25-27(16)22)23-17(29)8-9-26-19(30)14-6-3-7-15(28(32)33)18(14)20(26)31/h2-7,10-11H,8-9H2,1H3,(H,23,25,29)
InChIKeyFAXIUANWDTYESR-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.00
Rot. Bonds7

About N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108728877) has the molecular formula C22H16N6O6S and a molecular weight of 492.47 g/mol. Its IUPAC name is N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108728877
Molecular FormulaC22H16N6O6S
Molecular Weight492.47 g/mol
Exact Mass492.09
IUPAC NameN-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cccc(-c2csc3nc(NC(=O)CCN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)nn23)c1
InChIInChI=1S/C22H16N6O6S/c1-34-13-5-2-4-12(10-13)16-11-35-22-24-21(25-27(16)22)23-17(29)8-9-26-19(30)14-6-3-7-15(28(32)33)18(14)20(26)31/h2-7,10-11H,8-9H2,1H3,(H,23,25,29)
InChIKeyFAXIUANWDTYESR-UHFFFAOYSA-N
XLogP3.00
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
CID 108751815
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylacetamide
CID 108752715
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108810176
N-[2-[[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108752703
2-cyclohexyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752671
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methyl-3-nitrobenzamide
CID 108729127
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
2-chloro-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752707

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 108728877) is N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is COc1cccc(-c2csc3nc(NC(=O)CCN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)nn23)c1.
What is the InChIKey of N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is FAXIUANWDTYESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O6S/c1-34-13-5-2-4-12(10-13)16-11-35-22-24-21(25-27(16)22)23-17(29)8-9-26-19(30)14-6-3-7-15(28(32)33)18(14)20(26)31/h2-7,10-11H,8-9H2,1H3,(H,23,25,29).
What are the key properties of N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 492.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108728877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).