(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C17H18N4OS2 — CID 7220727

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 7220727) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 7220727
• Molecular Formula: C17H18N4OS2
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.09
• IUPAC Name: (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
• SMILES: C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H18N4OS2/c1-10(23-16-18-11-6-2-3-7-12(11)19-16)15(22)21-17-20-13-8-4-5-9-14(13)24-17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19)(H,20,21,22)/t10-/m0/s1
• InChIKey: GTYUOJXXGNCXGM-JTQLQIEISA-N
• XLogP: 4.02
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 7220727) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1nc2c(s1)CCCC2.

What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is GTYUOJXXGNCXGM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-10(23-16-18-11-6-2-3-7-12(11)19-16)15(22)21-17-20-13-8-4-5-9-14(13)24-17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19)(H,20,21,22)/t10-/m0/s1.

What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 358.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7220727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).