2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C14H12N4O2S3 — CID 2223441

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CSc2nc3ccccc3o2)s1
InChIInChI=1S/C14H12N4O2S3/c1-2-7-21-14-18-17-12(23-14)16-11(19)8-22-13-15-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H,16,17,19)
InChIKeyYLPCWMGVAUSJNW-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.69
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2223441) has the molecular formula C14H12N4O2S3 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2223441
Molecular FormulaC14H12N4O2S3
Molecular Weight364.48 g/mol
Exact Mass364.01
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CSc2nc3ccccc3o2)s1
InChIInChI=1S/C14H12N4O2S3/c1-2-7-21-14-18-17-12(23-14)16-11(19)8-22-13-15-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H,16,17,19)
InChIKeyYLPCWMGVAUSJNW-UHFFFAOYSA-N
XLogP3.69
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 15997479
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CID 135824703
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 695372
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CID 712224
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2055026
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2059463
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2891360
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945168
3,5-bis[(1,3-benzoxazol-2-ylthio)methyl]-4H-1,2,4-triazol-4-amine
CID 3244872
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 788010
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2223441) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)CSc2nc3ccccc3o2)s1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is YLPCWMGVAUSJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S3/c1-2-7-21-14-18-17-12(23-14)16-11(19)8-22-13-15-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H,16,17,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 364.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2223441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).