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

C18H16N4O2S3 — CID 20939456

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

N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide (PubChem CID 20939456) has the molecular formula C18H16N4O2S3 and a molecular weight of 416.55 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]butanamide.

Molecular Properties

• Compound Name: N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
• PubChem CID: 20939456
• Molecular Formula: C18H16N4O2S3
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.04
• IUPAC Name: N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1
• InChI: InChI=1S/C18H16N4O2S3/c1-2-3-15(23)19-11-4-5-13-14(8-11)27-18(21-13)26-10-12-9-16(24)22-6-7-25-17(22)20-12/h4-9H,2-3,10H2,1H3,(H,19,23)
• InChIKey: QDHYNPPCPHKELY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	4.40
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]butanamide?

The IUPAC name of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide (CID 20939456) is N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide.

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]butanamide?

The canonical SMILES for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide is CCCC(=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]butanamide?

The InChIKey is QDHYNPPCPHKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c1-2-3-15(23)19-11-4-5-13-14(8-11)27-18(21-13)26-10-12-9-16(24)22-6-7-25-17(22)20-12/h4-9H,2-3,10H2,1H3,(H,19,23).

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]butanamide?

N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 416.55 g/mol, XLogP of 4.40, 6 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]butanamide is sourced from PubChem (CID 20939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).