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

C18H11ClN4O3S — CID 108756218

IUPAC3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1)c1cccc(Cl)c1
InChIInChI=1S/C18H11ClN4O3S/c19-11-5-3-4-10(8-11)15(24)20-18-22-21-14(27-18)9-23-16(25)12-6-1-2-7-13(12)17(23)26/h1-8H,9H2,(H,20,22,24)
InChIKeyLLIPXDKMQZFMBO-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.24
Rot. Bonds4

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

3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 108756218) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID108756218
Molecular FormulaC18H11ClN4O3S
Molecular Weight398.83 g/mol
Exact Mass398.02
IUPAC Name3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1)c1cccc(Cl)c1
InChIInChI=1S/C18H11ClN4O3S/c19-11-5-3-4-10(8-11)15(24)20-18-22-21-14(27-18)9-23-16(25)12-6-1-2-7-13(12)17(23)26/h1-8H,9H2,(H,20,22,24)
InChIKeyLLIPXDKMQZFMBO-UHFFFAOYSA-N
XLogP3.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-3-fluorobenzamide
CID 108732808
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108756301
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-1,3-benzoxazole-5-carboxamide
CID 108811668
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 108732796
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201
(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 108756255
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 108732890
2-(4-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 108756186

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 108756218) is 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LLIPXDKMQZFMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-11-5-3-4-10(8-11)15(24)20-18-22-21-14(27-18)9-23-16(25)12-6-1-2-7-13(12)17(23)26/h1-8H,9H2,(H,20,22,24).
What are the key properties of 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 398.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 108756218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).