2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

C18H13N3O3S — CID 1241849

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C18H13N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyMDNSDWBRMYCHDV-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.84
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1241849) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID1241849
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C18H13N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-8H,9H2,1H3,(H,19,20,22)
InChIKeyMDNSDWBRMYCHDV-UHFFFAOYSA-N
XLogP2.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[2-(Dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761841
N-(4,5-Dimethyl-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761876
N-(4,6-Dimethyl-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761894
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2789377
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1115921
2-(3-Butyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634424
2-Acetylamino-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634439
2-(1,3-benzothiazol-2-yl)-N-hydroxy-1,3-dihydroisoindole-4-carboxamide
CID 145963557
Phthalimide, 2-(2-benzothiazolyl)-
CID 99159
3-(1,3-dioxobenzo[c]azolin-2-yl)-N-(6-methylbenzothiazol-2-yl)propanamide
CID 1189074

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (CID 1241849) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MDNSDWBRMYCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-8H,9H2,1H3,(H,19,20,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 351.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).