N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide

C12H13N5O3S — CID 104773220

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2NC)s1
InChIInChI=1S/C12H13N5O3S/c1-3-9-15-16-12(21-9)14-11(18)7-5-4-6-8(17(19)20)10(7)13-2/h4-6,13H,3H2,1-2H3,(H,14,16,18)
InChIKeyKMSADDJFJGPWJM-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.30
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide (PubChem CID 104773220) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
PubChem CID104773220
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2NC)s1
InChIInChI=1S/C12H13N5O3S/c1-3-9-15-16-12(21-9)14-11(18)7-5-4-6-8(17(19)20)10(7)13-2/h4-6,13H,3H2,1-2H3,(H,14,16,18)
InChIKeyKMSADDJFJGPWJM-UHFFFAOYSA-N
XLogP2.30
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-nitro-1H-indole-2-carboxamide
CID 55978903
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 1326597
2-amino-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 110451183
2-amino-3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82546737
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
N-(2-iodophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936457
2-(methylamino)-N-(2-methylphenyl)-3-nitrobenzamide
CID 115936448
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936424
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylbenzamide
CID 2475480
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethoxybenzamide
CID 4145587

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide (CID 104773220) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide is CCc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2NC)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide?
The InChIKey is KMSADDJFJGPWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-3-9-15-16-12(21-9)14-11(18)7-5-4-6-8(17(19)20)10(7)13-2/h4-6,13H,3H2,1-2H3,(H,14,16,18).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide has a molecular weight of 307.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 104773220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).