N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C23H23N7O3S3 — CID 124530107

About N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 124530107) has the molecular formula C23H23N7O3S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• PubChem CID: 124530107
• Molecular Formula: C23H23N7O3S3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.10
• IUPAC Name: N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1)NC[C@@H]1CCCO1
• InChI: InChI=1S/C23H23N7O3S3/c31-20(24-12-17-7-4-10-33-17)13-35-23-26-18-9-8-15(11-19(18)36-23)25-21(32)14-34-22-27-28-29-30(22)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,24,31)(H,25,32)/t17-/m0/s1
• InChIKey: KFTHFPMLYKAPEH-KRWDZBQOSA-N
• XLogP: 3.39
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The IUPAC name of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 124530107) is N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

What is the SMILES notation for N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The canonical SMILES for N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1)NC[C@@H]1CCCO1.

What is the InChIKey of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The InChIKey is KFTHFPMLYKAPEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N7O3S3/c31-20(24-12-17-7-4-10-33-17)13-35-23-26-18-9-8-15(11-19(18)36-23)25-21(32)14-34-22-27-28-29-30(22)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,24,31)(H,25,32)/t17-/m0/s1.

What are the key properties of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 541.68 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 124530107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).