4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide

C12H11BrN4O2S2 — CID 2507348

IUPAC4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrN4O2S2/c1-7-14-17-12(21-7)20-6-10(18)15-16-11(19)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,18)(H,16,19)
InChIKeyBJDJPBFHKKDVKG-UHFFFAOYSA-N
MW387.28 g/mol
LogP2.16
Rot. Bonds4

About 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide

4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 2507348) has the molecular formula C12H11BrN4O2S2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID2507348
Molecular FormulaC12H11BrN4O2S2
Molecular Weight387.28 g/mol
Exact Mass385.95
IUPAC Name4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrN4O2S2/c1-7-14-17-12(21-7)20-6-10(18)15-16-11(19)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,18)(H,16,19)
InChIKeyBJDJPBFHKKDVKG-UHFFFAOYSA-N
XLogP2.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide (CID 2507348) is 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide is Cc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is BJDJPBFHKKDVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2S2/c1-7-14-17-12(21-7)20-6-10(18)15-16-11(19)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,18)(H,16,19).
What are the key properties of 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide?
4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 387.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 2507348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).