N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C19H19ClN4O3S2 — CID 74757662

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 74757662) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
• PubChem CID: 74757662
• Molecular Formula: C19H19ClN4O3S2
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.06
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
• SMILES: CN(C)CCCN(C(=O)C=Cc1ccc([N+](=O)[O-])s1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C19H19ClN4O3S2/c1-22(2)10-3-11-23(19-21-15-7-4-13(20)12-16(15)29-19)17(25)8-5-14-6-9-18(28-14)24(26)27/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: BTVCHIMFTDEPEG-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	4.92
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 N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 74757662) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is CN(C)CCCN(C(=O)C=Cc1ccc([N+](=O)[O-])s1)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

The InChIKey is BTVCHIMFTDEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-22(2)10-3-11-23(19-21-15-7-4-13(20)12-16(15)29-19)17(25)8-5-14-6-9-18(28-14)24(26)27/h4-9,12H,3,10-11H2,1-2H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 450.97 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 74757662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).