N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide

C17H13BrN4O2S2 — CID 3651249

IUPACN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccccc1
InChIInChI=1S/C17H13BrN4O2S2/c18-13-9-5-4-8-12(13)15(24)20-16-21-22-17(26-16)25-10-14(23)19-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,21,24)
InChIKeyBXBNTAFEISHQAV-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.28
Rot. Bonds6

About N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide (PubChem CID 3651249) has the molecular formula C17H13BrN4O2S2 and a molecular weight of 449.36 g/mol. Its IUPAC name is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide
PubChem CID3651249
Molecular FormulaC17H13BrN4O2S2
Molecular Weight449.36 g/mol
Exact Mass447.97
IUPAC NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccccc1
InChIInChI=1S/C17H13BrN4O2S2/c18-13-9-5-4-8-12(13)15(24)20-16-21-22-17(26-16)25-10-14(23)19-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,21,24)
InChIKeyBXBNTAFEISHQAV-UHFFFAOYSA-N
XLogP4.28
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide?
The IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide (CID 3651249) is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide is O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccccc1.
What is the InChIKey of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide?
The InChIKey is BXBNTAFEISHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2S2/c18-13-9-5-4-8-12(13)15(24)20-16-21-22-17(26-16)25-10-14(23)19-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide?
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide has a molecular weight of 449.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-bromobenzamide is sourced from PubChem (CID 3651249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).