N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide

C18H11Cl2N3O3S — CID 34252201

IUPACN-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C18H11Cl2N3O3S/c1-22(18-21-13-4-2-3-5-14(13)27-18)15(24)8-23-16(25)9-6-11(19)12(20)7-10(9)17(23)26/h2-7H,8H2,1H3
InChIKeyCAUVNRFXGQGEQQ-UHFFFAOYSA-N
MW420.28 g/mol
LogP3.86
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide

N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide (PubChem CID 34252201) has the molecular formula C18H11Cl2N3O3S and a molecular weight of 420.28 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
PubChem CID34252201
Molecular FormulaC18H11Cl2N3O3S
Molecular Weight420.28 g/mol
Exact Mass418.99
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C18H11Cl2N3O3S/c1-22(18-21-13-4-2-3-5-14(13)27-18)15(24)8-23-16(25)9-6-11(19)12(20)7-10(9)17(23)26/h2-7H,8H2,1H3
InChIKeyCAUVNRFXGQGEQQ-UHFFFAOYSA-N
XLogP3.86
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-(4-methylphenyl)acetamide
CID 60622034
N-(1,3-benzothiazol-2-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 55580126
N-(1,3-benzothiazol-2-yl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34253736
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060
N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dichlorophenyl)ethylamino]-N-methylacetamide
CID 78896437
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1,3-benzothiazol-2-yl)-N-methylacetamide
CID 95899814
N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
CID 111496378
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide (CID 34252201) is N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide?
The InChIKey is CAUVNRFXGQGEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O3S/c1-22(18-21-13-4-2-3-5-14(13)27-18)15(24)8-23-16(25)9-6-11(19)12(20)7-10(9)17(23)26/h2-7H,8H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide has a molecular weight of 420.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 34252201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).