4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide

C20H16N6O5S2 — CID 118322784

IUPAC4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3nc(C(=O)c4nnc(NC5CCNC5=O)o4)sc3c2)cc1
InChIInChI=1S/C20H16N6O5S2/c21-33(29,30)12-4-1-10(2-5-12)11-3-6-13-15(9-11)32-19(23-13)16(27)18-25-26-20(31-18)24-14-7-8-22-17(14)28/h1-6,9,14H,7-8H2,(H,22,28)(H,24,26)(H2,21,29,30)
InChIKeyKNXGZFREQVHTMB-UHFFFAOYSA-N
MW484.52 g/mol
LogP1.53
Rot. Bonds6

About 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide

4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide (PubChem CID 118322784) has the molecular formula C20H16N6O5S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide
PubChem CID118322784
Molecular FormulaC20H16N6O5S2
Molecular Weight484.52 g/mol
Exact Mass484.06
IUPAC Name4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3nc(C(=O)c4nnc(NC5CCNC5=O)o4)sc3c2)cc1
InChIInChI=1S/C20H16N6O5S2/c21-33(29,30)12-4-1-10(2-5-12)11-3-6-13-15(9-11)32-19(23-13)16(27)18-25-26-20(31-18)24-14-7-8-22-17(14)28/h1-6,9,14H,7-8H2,(H,22,28)(H,24,26)(H2,21,29,30)
InChIKeyKNXGZFREQVHTMB-UHFFFAOYSA-N
XLogP1.53
TPSA170.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide (CID 118322784) is 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc3nc(C(=O)c4nnc(NC5CCNC5=O)o4)sc3c2)cc1.
What is the InChIKey of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide?
The InChIKey is KNXGZFREQVHTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S2/c21-33(29,30)12-4-1-10(2-5-12)11-3-6-13-15(9-11)32-19(23-13)16(27)18-25-26-20(31-18)24-14-7-8-22-17(14)28/h1-6,9,14H,7-8H2,(H,22,28)(H,24,26)(H2,21,29,30).
What are the key properties of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide?
4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide has a molecular weight of 484.52 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 118322784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).