2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H17BrN4O3S2 — CID 2179524

IUPAC2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C19H17BrN4O3S2/c1-2-27-13-9-7-12(8-10-13)21-16(25)11-28-19-24-23-18(29-19)22-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyQVYNBFINZDGFKA-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.68
Rot. Bonds8

About 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2179524) has the molecular formula C19H17BrN4O3S2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2179524
Molecular FormulaC19H17BrN4O3S2
Molecular Weight493.41 g/mol
Exact Mass491.99
IUPAC Name2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C19H17BrN4O3S2/c1-2-27-13-9-7-12(8-10-13)21-16(25)11-28-19-24-23-18(29-19)22-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyQVYNBFINZDGFKA-UHFFFAOYSA-N
XLogP4.68
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 18553037
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 23769335
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 7385368
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
CID 44956537
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 3524636
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 23995581
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 121030157
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448591
2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 42805624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 2179524) is 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1.
What is the InChIKey of 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QVYNBFINZDGFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S2/c1-2-27-13-9-7-12(8-10-13)21-16(25)11-28-19-24-23-18(29-19)22-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 493.41 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2179524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).