(E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C22H21N3O4S2 — CID 44948392

About (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 44948392) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• PubChem CID: 44948392
• Molecular Formula: C22H21N3O4S2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.10
• IUPAC Name: (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• SMILES: CSc1cccc2sc(N(CC3CCCO3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C22H21N3O4S2/c1-30-18-8-3-9-19-21(18)23-22(31-19)24(14-17-7-4-12-29-17)20(26)11-10-15-5-2-6-16(13-15)25(27)28/h2-3,5-6,8-11,13,17H,4,7,12,14H2,1H3/b11-10+
• InChIKey: OJKJBHWJAHCERN-ZHACJKMWSA-N
• XLogP: 5.15
• TPSA: 85.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 44948392) is (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is CSc1cccc2sc(N(CC3CCCO3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12.

What is the InChIKey of (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?

The InChIKey is OJKJBHWJAHCERN-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-30-18-8-3-9-19-21(18)23-22(31-19)24(14-17-7-4-12-29-17)20(26)11-10-15-5-2-6-16(13-15)25(27)28/h2-3,5-6,8-11,13,17H,4,7,12,14H2,1H3/b11-10+.

What are the key properties of (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?

(E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 44948392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).