N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C18H11N5O6S2 — CID 108781485

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=C1c2ccccc2C(=O)N1Cc1nnc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)s1
InChIInChI=1S/C18H11N5O6S2/c24-15-10-3-1-2-4-11(10)16(25)23(15)8-14-20-21-17(30-14)22-31(27,28)9-5-6-12-13(7-9)29-18(26)19-12/h1-7H,8H2,(H,19,26)(H,21,22)
InChIKeyRCBZRIZEUXXELA-UHFFFAOYSA-N
MW457.45 g/mol
LogP1.57
Rot. Bonds5

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 108781485) has the molecular formula C18H11N5O6S2 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID108781485
Molecular FormulaC18H11N5O6S2
Molecular Weight457.45 g/mol
Exact Mass457.02
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=C1c2ccccc2C(=O)N1Cc1nnc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)s1
InChIInChI=1S/C18H11N5O6S2/c24-15-10-3-1-2-4-11(10)16(25)23(15)8-14-20-21-17(30-14)22-31(27,28)9-5-6-12-13(7-9)29-18(26)19-12/h1-7H,8H2,(H,19,26)(H,21,22)
InChIKeyRCBZRIZEUXXELA-UHFFFAOYSA-N
XLogP1.57
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]-4-methoxybenzenesulfonamide
CID 108781480
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110756975
2-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
CID 108783079
2-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
CID 108783493
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 108782569
N-(4-aminophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82104270
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498
N-(2-aminopropyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345198
2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110318496
ethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84563272
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 108781485) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is O=C1c2ccccc2C(=O)N1Cc1nnc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)s1.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is RCBZRIZEUXXELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O6S2/c24-15-10-3-1-2-4-11(10)16(25)23(15)8-14-20-21-17(30-14)22-31(27,28)9-5-6-12-13(7-9)29-18(26)19-12/h1-7H,8H2,(H,19,26)(H,21,22).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 457.45 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 108781485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).