ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H14N4O5S2 — CID 26176156

IUPACethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C14H14N4O5S2/c1-3-23-11(19)7-24-14-17-16-13(25-14)15-12(20)9-4-5-10(18(21)22)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,20)
InChIKeyXFFBCZVICQZLRO-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.66
Rot. Bonds7

About ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 26176156) has the molecular formula C14H14N4O5S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID26176156
Molecular FormulaC14H14N4O5S2
Molecular Weight382.42 g/mol
Exact Mass382.04
IUPAC Nameethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C14H14N4O5S2/c1-3-23-11(19)7-24-14-17-16-13(25-14)15-12(20)9-4-5-10(18(21)22)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,20)
InChIKeyXFFBCZVICQZLRO-UHFFFAOYSA-N
XLogP2.66
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 38905830
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 23969400
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 40832417
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 82176467
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 26176156) is ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1.
What is the InChIKey of ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XFFBCZVICQZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S2/c1-3-23-11(19)7-24-14-17-16-13(25-14)15-12(20)9-4-5-10(18(21)22)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,20).
What are the key properties of ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 382.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 26176156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).