N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C20H14N4O6S — CID 55677481

IUPACN-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccccc1-c1csc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1
InChIInChI=1S/C20H14N4O6S/c1-30-15-8-3-2-5-11(15)13-10-31-20(21-13)22-16(25)9-23-18(26)12-6-4-7-14(24(28)29)17(12)19(23)27/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyOKYCGTZLTZZDSK-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.96
Rot. Bonds6

About N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 55677481) has the molecular formula C20H14N4O6S and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID55677481
Molecular FormulaC20H14N4O6S
Molecular Weight438.42 g/mol
Exact Mass438.06
IUPAC NameN-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccccc1-c1csc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1
InChIInChI=1S/C20H14N4O6S/c1-30-15-8-3-2-5-11(15)13-10-31-20(21-13)22-16(25)9-23-18(26)12-6-4-7-14(24(28)29)17(12)19(23)27/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyOKYCGTZLTZZDSK-UHFFFAOYSA-N
XLogP2.96
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 4003372
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55677425
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 108748671
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 19228391
3-(1,3-dioxoisoindol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 55722660
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 18127573
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 55677481) is N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is COc1ccccc1-c1csc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1.
What is the InChIKey of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is OKYCGTZLTZZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6S/c1-30-15-8-3-2-5-11(15)13-10-31-20(21-13)22-16(25)9-23-18(26)12-6-4-7-14(24(28)29)17(12)19(23)27/h2-8,10H,9H2,1H3,(H,21,22,25).
What are the key properties of N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 438.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55677481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).