2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide

C12H11N5O3S — CID 5409751

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
SMILESNc1nnc(CC(=O)N/N=C\c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N5O3S/c13-12-17-16-11(21-12)4-10(18)15-14-5-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H2,13,17)(H,15,18)/b14-5-
InChIKeyCVYZJPMDAKOYEQ-RZNTYIFUSA-N
MW305.32 g/mol
LogP0.54
Rot. Bonds4

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide (PubChem CID 5409751) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
PubChem CID5409751
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
SMILESNc1nnc(CC(=O)N/N=C\c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N5O3S/c13-12-17-16-11(21-12)4-10(18)15-14-5-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H2,13,17)(H,15,18)/b14-5-
InChIKeyCVYZJPMDAKOYEQ-RZNTYIFUSA-N
XLogP0.54
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 714368
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 4240661
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3742199
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135699257
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
CID 10593164
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6875423
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide (CID 5409751) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide is Nc1nnc(CC(=O)N/N=C\c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
The InChIKey is CVYZJPMDAKOYEQ-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H11N5O3S/c13-12-17-16-11(21-12)4-10(18)15-14-5-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H2,13,17)(H,15,18)/b14-5-.
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide?
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide has a molecular weight of 305.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 5409751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).