N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide

C39H29FN10O5S6 — CID 159521024

About N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide

N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide (PubChem CID 159521024) has the molecular formula C39H29FN10O5S6 and a molecular weight of 929.13 g/mol. Its IUPAC name is N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide
• PubChem CID: 159521024
• Molecular Formula: C39H29FN10O5S6
• Molecular Weight: 929.13 g/mol
• Exact Mass: 928.06
• IUPAC Name: N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide
• SMILES: CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5cccs5)cc4s3)nc2s1.COc1ccc(-c2nnc3sc(SCC(=O)Nc4ccccc4F)nn3c2=O)cc1
• InChI: InChI=1S/C20H15N5O2S4.C19H14FN5O3S2/c1-2-16-24-25-17(26)9-12(22-19(25)31-16)10-29-20-23-13-6-5-11(8-15(13)30-20)21-18(27)14-4-3-7-28-14;1-28-12-8-6-11(7-9-12)16-17(27)25-18(23-22-16)30-19(24-25)29-10-15(26)21-14-5-3-2-4-13(14)20/h3-9H,2,10H2,1H3,(H,21,27);2-9H,10H2,1H3,(H,21,26)
• InChIKey: MBUIWSCDHUXOFL-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 187.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.13
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide (CID 159521024) is N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide is CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5cccs5)cc4s3)nc2s1.COc1ccc(-c2nnc3sc(SCC(=O)Nc4ccccc4F)nn3c2=O)cc1.

What is the InChIKey of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?

The InChIKey is MBUIWSCDHUXOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S4.C19H14FN5O3S2/c1-2-16-24-25-17(26)9-12(22-19(25)31-16)10-29-20-23-13-6-5-11(8-15(13)30-20)21-18(27)14-4-3-7-28-14;1-28-12-8-6-11(7-9-12)16-17(27)25-18(23-22-16)30-19(24-25)29-10-15(26)21-14-5-3-2-4-13(14)20/h3-9H,2,10H2,1H3,(H,21,27);2-9H,10H2,1H3,(H,21,26).

What are the key properties of N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?

N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide has a molecular weight of 929.13 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 159521024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).