(4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C15H17N3O2S2 — CID 138518438

About (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 138518438) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 138518438
• Molecular Formula: C15H17N3O2S2
• Molecular Weight: 335.45 g/mol
• Exact Mass: 335.08
• IUPAC Name: (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
• InChI: InChI=1S/C15H17N3O2S2/c1-15(2,3)18-8-4-5-9-11(6-8)22-13(16-9)12-17-10(7-21-12)14(19)20/h4-6,10,18H,7H2,1-3H3,(H,19,20)/t10-/m1/s1
• InChIKey: HGURUKKTNJPDNT-SNVBAGLBSA-N
• XLogP: 3.45
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 138518438) is (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(C)(C)Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.

What is the InChIKey of (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is HGURUKKTNJPDNT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-15(2,3)18-8-4-5-9-11(6-8)22-13(16-9)12-17-10(7-21-12)14(19)20/h4-6,10,18H,7H2,1-3H3,(H,19,20)/t10-/m1/s1.

What are the key properties of (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

(4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138518438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).