N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide

C19H18N4O2S3 — CID 20939457

About N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide

N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide (PubChem CID 20939457) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide
• PubChem CID: 20939457
• Molecular Formula: C19H18N4O2S3
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.06
• IUPAC Name: N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide
• SMILES: CCCCC(=O)Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1
• InChI: InChI=1S/C19H18N4O2S3/c1-2-3-4-16(24)20-12-5-6-14-15(9-12)28-19(22-14)27-11-13-10-17(25)23-7-8-26-18(23)21-13/h5-10H,2-4,11H2,1H3,(H,20,24)
• InChIKey: IHKRQZZWDXUYTL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide?

The IUPAC name of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide (CID 20939457) is N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide.

What is the SMILES notation for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide?

The canonical SMILES for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide is CCCCC(=O)Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1.

What is the InChIKey of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide?

The InChIKey is IHKRQZZWDXUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-2-3-4-16(24)20-12-5-6-14-15(9-12)28-19(22-14)27-11-13-10-17(25)23-7-8-26-18(23)21-13/h5-10H,2-4,11H2,1H3,(H,20,24).

What are the key properties of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide?

N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide has a molecular weight of 430.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide is sourced from PubChem (CID 20939457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).