N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide

C22H19N5O3S3 — CID 20939422

About N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide

N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide (PubChem CID 20939422) has the molecular formula C22H19N5O3S3 and a molecular weight of 497.63 g/mol. Its IUPAC name is N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide
• PubChem CID: 20939422
• Molecular Formula: C22H19N5O3S3
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.07
• IUPAC Name: N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide
• SMILES: CCCCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)nc2s1
• InChI: InChI=1S/C22H19N5O3S3/c1-2-3-6-18-26-27-19(28)11-14(24-21(27)33-18)12-31-22-25-15-8-7-13(10-17(15)32-22)23-20(29)16-5-4-9-30-16/h4-5,7-11H,2-3,6,12H2,1H3,(H,23,29)
• InChIKey: JFQJTZOHNBFWFH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 102.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide?

The IUPAC name of N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide (CID 20939422) is N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide?

The canonical SMILES for N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide is CCCCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)nc2s1.

What is the InChIKey of N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide?

The InChIKey is JFQJTZOHNBFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S3/c1-2-3-6-18-26-27-19(28)11-14(24-21(27)33-18)12-31-22-25-15-8-7-13(10-17(15)32-22)23-20(29)16-5-4-9-30-16/h4-5,7-11H,2-3,6,12H2,1H3,(H,23,29).

What are the key properties of N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide?

N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide has a molecular weight of 497.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide is sourced from PubChem (CID 20939422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).