(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide

C24H25ClN4O4S — CID 29159759

About (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 29159759) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 29159759
• Molecular Formula: C24H25ClN4O4S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.13
• IUPAC Name: (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C24H25ClN4O4S/c1-17-14-19(25)16-21-23(17)26-24(34-21)28(9-3-8-27-10-12-33-13-11-27)22(30)7-6-18-4-2-5-20(15-18)29(31)32/h2,4-7,14-16H,3,8-13H2,1H3/b7-6+
• InChIKey: CBOLBXACXNFJNG-VOTSOKGWSA-N
• XLogP: 4.94
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.94
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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide (CID 29159759) is (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(Cl)cc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12.

What is the InChIKey of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is CBOLBXACXNFJNG-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-17-14-19(25)16-21-23(17)26-24(34-21)28(9-3-8-27-10-12-33-13-11-27)22(30)7-6-18-4-2-5-20(15-18)29(31)32/h2,4-7,14-16H,3,8-13H2,1H3/b7-6+.

What are the key properties of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 501.01 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 29159759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).