N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide

C13H11N3O4S2 — CID 167963546

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nccs1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4S2/c17-11(6-22-13-14-3-4-21-13)16-12(18)15-8-1-2-9-10(5-8)20-7-19-9/h1-5H,6-7H2,(H2,15,16,17,18)
InChIKeyPFVCXYJHSWUOMG-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.31
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 167963546) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID167963546
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nccs1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4S2/c17-11(6-22-13-14-3-4-21-13)16-12(18)15-8-1-2-9-10(5-8)20-7-19-9/h1-5H,6-7H2,(H2,15,16,17,18)
InChIKeyPFVCXYJHSWUOMG-UHFFFAOYSA-N
XLogP2.31
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 43040945
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46641902
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55443695
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 33077261
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 2472291
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide (CID 167963546) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide is O=C(CSc1nccs1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is PFVCXYJHSWUOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c17-11(6-22-13-14-3-4-21-13)16-12(18)15-8-1-2-9-10(5-8)20-7-19-9/h1-5H,6-7H2,(H2,15,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 337.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 167963546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).