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

C19H17N3O4S2 — CID 35770446

IUPACethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1
InChIInChI=1S/C19H17N3O4S2/c1-2-25-16(23)12-27-19-22-21-18(28-19)20-17(24)14-10-6-7-11-15(14)26-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21,24)
InChIKeyILZREBUPZSDFAG-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.24
Rot. Bonds8

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

ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 35770446) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID35770446
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Nameethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1
InChIInChI=1S/C19H17N3O4S2/c1-2-25-16(23)12-27-19-22-21-18(28-19)20-17(24)14-10-6-7-11-15(14)26-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21,24)
InChIKeyILZREBUPZSDFAG-UHFFFAOYSA-N
XLogP4.24
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 29176284
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
2-ethoxy-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096108
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2223318
2-ethoxy-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096103
ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55623388
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 35770446) is ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1.
What is the InChIKey of ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is ILZREBUPZSDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-2-25-16(23)12-27-19-22-21-18(28-19)20-17(24)14-10-6-7-11-15(14)26-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21,24).
What are the key properties of ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 415.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 35770446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).