methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate

C19H14Cl2F3N3O3S — CID 5238902

About methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate

methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 5238902) has the molecular formula C19H14Cl2F3N3O3S and a molecular weight of 492.31 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
• PubChem CID: 5238902
• Molecular Formula: C19H14Cl2F3N3O3S
• Molecular Weight: 492.31 g/mol
• Exact Mass: 491.01
• IUPAC Name: methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
• SMILES: COC(=O)C(NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(C)cc2s1)C(F)(F)F
• InChI: InChI=1S/C19H14Cl2F3N3O3S/c1-9-3-6-13-14(7-9)31-17(25-13)27-18(16(29)30-2,19(22,23)24)26-15(28)11-5-4-10(20)8-12(11)21/h3-8H,1-2H3,(H,25,27)(H,26,28)
• InChIKey: CVTOQKCXXFWZIT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.31
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?

The IUPAC name of methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate (CID 5238902) is methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate.

What is the SMILES notation for methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?

The canonical SMILES for methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate is COC(=O)C(NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(C)cc2s1)C(F)(F)F.

What is the InChIKey of methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?

The InChIKey is CVTOQKCXXFWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O3S/c1-9-3-6-13-14(7-9)31-17(25-13)27-18(16(29)30-2,19(22,23)24)26-15(28)11-5-4-10(20)8-12(11)21/h3-8H,1-2H3,(H,25,27)(H,26,28).

What are the key properties of methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?

methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 492.31 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 5238902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).