2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

C13H9ClN4O3S — CID 3764789

IUPAC2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CCl)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C13H9ClN4O3S/c14-5-9(19)15-13-17-16-10(22-13)6-18-11(20)7-3-1-2-4-8(7)12(18)21/h1-4H,5-6H2,(H,15,17,19)
InChIKeyVZFPKVBGZRPUIQ-UHFFFAOYSA-N
MW336.76 g/mol
LogP1.51
Rot. Bonds4

About 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3764789) has the molecular formula C13H9ClN4O3S and a molecular weight of 336.76 g/mol. Its IUPAC name is 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3764789
Molecular FormulaC13H9ClN4O3S
Molecular Weight336.76 g/mol
Exact Mass336.01
IUPAC Name2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CCl)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C13H9ClN4O3S/c14-5-9(19)15-13-17-16-10(22-13)6-18-11(20)7-3-1-2-4-8(7)12(18)21/h1-4H,5-6H2,(H,15,17,19)
InChIKeyVZFPKVBGZRPUIQ-UHFFFAOYSA-N
XLogP1.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 108732890
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108756241
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793
3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756218
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 108756255
2-(4-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 108756186
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3764789) is 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(CCl)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VZFPKVBGZRPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3S/c14-5-9(19)15-13-17-16-10(22-13)6-18-11(20)7-3-1-2-4-8(7)12(18)21/h1-4H,5-6H2,(H,15,17,19).
What are the key properties of 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 336.76 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3764789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).