N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide

C12H13N5O2S3 — CID 16867848

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
SMILESCCSc1nnc(NC(=O)CC2CSc3nccc(=O)n32)s1
InChIInChI=1S/C12H13N5O2S3/c1-2-20-12-16-15-10(22-12)14-8(18)5-7-6-21-11-13-4-3-9(19)17(7)11/h3-4,7H,2,5-6H2,1H3,(H,14,15,18)
InChIKeyWANMHVBCKUZMNY-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.88
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide (PubChem CID 16867848) has the molecular formula C12H13N5O2S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
PubChem CID16867848
Molecular FormulaC12H13N5O2S3
Molecular Weight355.47 g/mol
Exact Mass355.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
SMILESCCSc1nnc(NC(=O)CC2CSc3nccc(=O)n32)s1
InChIInChI=1S/C12H13N5O2S3/c1-2-20-12-16-15-10(22-12)14-8(18)5-7-6-21-11-13-4-3-9(19)17(7)11/h3-4,7H,2,5-6H2,1H3,(H,14,15,18)
InChIKeyWANMHVBCKUZMNY-UHFFFAOYSA-N
XLogP1.88
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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N-(2-methylsulfanylphenyl)-2-[(3S)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide (CID 16867848) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide is CCSc1nnc(NC(=O)CC2CSc3nccc(=O)n32)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
The InChIKey is WANMHVBCKUZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S3/c1-2-20-12-16-15-10(22-12)14-8(18)5-7-6-21-11-13-4-3-9(19)17(7)11/h3-4,7H,2,5-6H2,1H3,(H,14,15,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide has a molecular weight of 355.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 16867848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).