ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C21H20N4O4S2 — CID 42448147

IUPACethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C21H20N4O4S2/c1-3-29-19(28)15-9-4-5-10-16(15)22-17(26)12-30-21-25-24-20(31-21)23-18(27)14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyYOFRBPDBBQFWFX-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 42448147) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID42448147
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Nameethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C21H20N4O4S2/c1-3-29-19(28)15-9-4-5-10-16(15)22-17(26)12-30-21-25-24-20(31-21)23-18(27)14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyYOFRBPDBBQFWFX-UHFFFAOYSA-N
XLogP4.01
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3290505
ethyl 2-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44956607
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
3-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7190982
ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3301438
2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3690413
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640334
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 42448147) is ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)s1.
What is the InChIKey of ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YOFRBPDBBQFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-3-29-19(28)15-9-4-5-10-16(15)22-17(26)12-30-21-25-24-20(31-21)23-18(27)14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 456.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 42448147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).