N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide

C26H19N5O2S2 — CID 43936117

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (PubChem CID 43936117) has the molecular formula C26H19N5O2S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
• PubChem CID: 43936117
• Molecular Formula: C26H19N5O2S2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.10
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3nc4c([nH]c5ccccc54)c(=O)n3-c3ccccc3)sc2c1
• InChI: InChI=1S/C26H19N5O2S2/c1-15-11-12-19-20(13-15)35-25(28-19)29-21(32)14-34-26-30-22-17-9-5-6-10-18(17)27-23(22)24(33)31(26)16-7-3-2-4-8-16/h2-13,27H,14H2,1H3,(H,28,29,32)
• InChIKey: CGXNGJPVRWOUIS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (CID 43936117) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is Cc1ccc2nc(NC(=O)CSc3nc4c([nH]c5ccccc54)c(=O)n3-c3ccccc3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?

The InChIKey is CGXNGJPVRWOUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S2/c1-15-11-12-19-20(13-15)35-25(28-19)29-21(32)14-34-26-30-22-17-9-5-6-10-18(17)27-23(22)24(33)31(26)16-7-3-2-4-8-16/h2-13,27H,14H2,1H3,(H,28,29,32).

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide has a molecular weight of 497.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 43936117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).