4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide

C13H13ClN4O2S2 — CID 2490744

IUPAC4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide
SMILESO=C(CCCSc1nncs1)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2S2/c14-10-5-3-9(4-6-10)12(20)17-16-11(19)2-1-7-21-13-18-15-8-22-13/h3-6,8H,1-2,7H2,(H,16,19)(H,17,20)
InChIKeyOELFFBOVQLSXAN-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.53
Rot. Bonds6

About 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide

4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide (PubChem CID 2490744) has the molecular formula C13H13ClN4O2S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide
PubChem CID2490744
Molecular FormulaC13H13ClN4O2S2
Molecular Weight356.86 g/mol
Exact Mass356.02
IUPAC Name4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide
SMILESO=C(CCCSc1nncs1)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2S2/c14-10-5-3-9(4-6-10)12(20)17-16-11(19)2-1-7-21-13-18-15-8-22-13/h3-6,8H,1-2,7H2,(H,16,19)(H,17,20)
InChIKeyOELFFBOVQLSXAN-UHFFFAOYSA-N
XLogP2.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide (CID 2490744) is 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide is O=C(CCCSc1nncs1)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide?
The InChIKey is OELFFBOVQLSXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S2/c14-10-5-3-9(4-6-10)12(20)17-16-11(19)2-1-7-21-13-18-15-8-22-13/h3-6,8H,1-2,7H2,(H,16,19)(H,17,20).
What are the key properties of 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide?
4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide has a molecular weight of 356.86 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]benzohydrazide is sourced from PubChem (CID 2490744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).