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

C26H19N5O2S2 — CID 16816466

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

N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 16816466) has the molecular formula C26H19N5O2S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 16816466
• Molecular Formula: C26H19N5O2S2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.10
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-n1c(SCC(=O)Nc2nc3ccccc3s2)nc2c([nH]c3ccccc32)c1=O
• InChI: InChI=1S/C26H19N5O2S2/c1-15-8-2-6-12-19(15)31-24(33)23-22(16-9-3-4-10-17(16)27-23)30-26(31)34-14-21(32)29-25-28-18-11-5-7-13-20(18)35-25/h2-13,27H,14H2,1H3,(H,28,29,32)
• InChIKey: VVQZGDHMYWEVGC-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-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 16816466) is N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)Nc2nc3ccccc3s2)nc2c([nH]c3ccccc32)c1=O.

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

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

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

N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-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-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16816466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).