N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

C23H22N4O4S3 — CID 42223983

About N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 42223983) has the molecular formula C23H22N4O4S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
• PubChem CID: 42223983
• Molecular Formula: C23H22N4O4S3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.08
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
• SMILES: C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4nc5ccccc5s4)cs3)cc2)C[C@H](C)O1
• InChI: InChI=1S/C23H22N4O4S3/c1-14-11-27(12-15(2)31-14)34(29,30)17-9-7-16(8-10-17)21(28)26-23-25-19(13-32-23)22-24-18-5-3-4-6-20(18)33-22/h3-10,13-15H,11-12H2,1-2H3,(H,25,26,28)/t14-,15-/m0/s1
• InChIKey: ONDFYSLNPOGGSY-GJZGRUSLSA-N
• XLogP: 4.47
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 42223983) is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4nc5ccccc5s4)cs3)cc2)C[C@H](C)O1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?

The InChIKey is ONDFYSLNPOGGSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H22N4O4S3/c1-14-11-27(12-15(2)31-14)34(29,30)17-9-7-16(8-10-17)21(28)26-23-25-19(13-32-23)22-24-18-5-3-4-6-20(18)33-22/h3-10,13-15H,11-12H2,1-2H3,(H,25,26,28)/t14-,15-/m0/s1.

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 514.65 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 42223983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).