[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

C13H13N5O6S2 — CID 4836513

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1nnc(N)s1
InChIInChI=1S/C13H13N5O6S2/c1-23-9-4-7(18(21)22)2-3-8(9)15-10(19)5-24-11(20)6-25-13-17-16-12(14)26-13/h2-4H,5-6H2,1H3,(H2,14,16)(H,15,19)
InChIKeyQCAGWUWPWBZCGZ-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.31
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 4836513) has the molecular formula C13H13N5O6S2 and a molecular weight of 399.41 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID4836513
Molecular FormulaC13H13N5O6S2
Molecular Weight399.41 g/mol
Exact Mass399.03
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1nnc(N)s1
InChIInChI=1S/C13H13N5O6S2/c1-23-9-4-7(18(21)22)2-3-8(9)15-10(19)5-24-11(20)6-25-13-17-16-12(14)26-13/h2-4H,5-6H2,1H3,(H2,14,16)(H,15,19)
InChIKeyQCAGWUWPWBZCGZ-UHFFFAOYSA-N
XLogP1.31
TPSA159.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 23850710
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18228125
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23945420
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 4836513) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1nnc(N)s1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is QCAGWUWPWBZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6S2/c1-23-9-4-7(18(21)22)2-3-8(9)15-10(19)5-24-11(20)6-25-13-17-16-12(14)26-13/h2-4H,5-6H2,1H3,(H2,14,16)(H,15,19).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 399.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 4836513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).