N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane

C24H28N2O2S — CID 168913276

About N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane

N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane (PubChem CID 168913276) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane
• PubChem CID: 168913276
• Molecular Formula: C24H28N2O2S
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.19
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane
• SMILES: CC#Cc1cccc(CC(NC=O)c2nc3ccccc3s2)c1.COC(C)(C)C
• InChI: InChI=1S/C19H16N2OS.C5H12O/c1-2-6-14-7-5-8-15(11-14)12-17(20-13-22)19-21-16-9-3-4-10-18(16)23-19;1-5(2,3)6-4/h3-5,7-11,13,17H,12H2,1H3,(H,20,22);1-4H3
• InChIKey: JSRCDOUHOMHELM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane (CID 168913276) is N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane is CC#Cc1cccc(CC(NC=O)c2nc3ccccc3s2)c1.COC(C)(C)C.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane?

The InChIKey is JSRCDOUHOMHELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS.C5H12O/c1-2-6-14-7-5-8-15(11-14)12-17(20-13-22)19-21-16-9-3-4-10-18(16)23-19;1-5(2,3)6-4/h3-5,7-11,13,17H,12H2,1H3,(H,20,22);1-4H3.

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane?

N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane has a molecular weight of 408.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 168913276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).