N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C13H9N5O5S — CID 2273870

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)s1
InChIInChI=1S/C13H9N5O5S/c1-6-15-16-13(24-6)14-9(19)5-17-11(20)7-3-2-4-8(18(22)23)10(7)12(17)21/h2-4H,5H2,1H3,(H,14,16,19)
InChIKeyDOEMRYLJVLSPFO-UHFFFAOYSA-N
MW347.31 g/mol
LogP0.99
Rot. Bonds4

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2273870) has the molecular formula C13H9N5O5S and a molecular weight of 347.31 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2273870
Molecular FormulaC13H9N5O5S
Molecular Weight347.31 g/mol
Exact Mass347.03
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)s1
InChIInChI=1S/C13H9N5O5S/c1-6-15-16-13(24-6)14-9(19)5-17-11(20)7-3-2-4-8(18(22)23)10(7)12(17)21/h2-4H,5H2,1H3,(H,14,16,19)
InChIKeyDOEMRYLJVLSPFO-UHFFFAOYSA-N
XLogP0.99
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 50.99
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

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108726695
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55677481
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 16559120
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2273870) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1nnc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is DOEMRYLJVLSPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O5S/c1-6-15-16-13(24-6)14-9(19)5-17-11(20)7-3-2-4-8(18(22)23)10(7)12(17)21/h2-4H,5H2,1H3,(H,14,16,19).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 347.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2273870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).