(2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

C38H28Cl3F9N6O8S3 — CID 159481561

About (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

(2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 159481561) has the molecular formula C38H28Cl3F9N6O8S3 and a molecular weight of 1070.22 g/mol. Its IUPAC name is (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
• PubChem CID: 159481561
• Molecular Formula: C38H28Cl3F9N6O8S3
• Molecular Weight: 1070.22 g/mol
• Exact Mass: 1068.01
• IUPAC Name: (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1C(=O)Cl.CC(=O)Oc1ccccc1C(=O)Nc1nc(C(F)(F)F)cs1.ClCCl.Nc1nc(C(F)(F)F)cs1.O=C(Nc1nc(C(F)(F)F)cs1)c1ccccc1O
• InChI: InChI=1S/C13H9F3N2O3S.C11H7F3N2O2S.C9H7ClO3.C4H3F3N2S.CH2Cl2/c1-7(19)21-9-5-3-2-4-8(9)11(20)18-12-17-10(6-22-12)13(14,15)16;12-11(13,14)8-5-19-10(15-8)16-9(18)6-3-1-2-4-7(6)17;1-6(11)13-8-5-3-2-4-7(8)9(10)12;5-4(6,7)2-1-10-3(8)9-2;2-1-3/h2-6H,1H3,(H,17,18,20);1-5,17H,(H,15,16,18);2-5H,1H3;1H,(H2,8,9);1H2
• InChIKey: LXBJWBAYSUKKKG-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 212.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.22
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?

The IUPAC name of (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 159481561) is (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

What is the SMILES notation for (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?

The canonical SMILES for (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Cl.CC(=O)Oc1ccccc1C(=O)Nc1nc(C(F)(F)F)cs1.ClCCl.Nc1nc(C(F)(F)F)cs1.O=C(Nc1nc(C(F)(F)F)cs1)c1ccccc1O.

What is the InChIKey of (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?

The InChIKey is LXBJWBAYSUKKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S.C11H7F3N2O2S.C9H7ClO3.C4H3F3N2S.CH2Cl2/c1-7(19)21-9-5-3-2-4-8(9)11(20)18-12-17-10(6-22-12)13(14,15)16;12-11(13,14)8-5-19-10(15-8)16-9(18)6-3-1-2-4-7(6)17;1-6(11)13-8-5-3-2-4-7(8)9(10)12;5-4(6,7)2-1-10-3(8)9-2;2-1-3/h2-6H,1H3,(H,17,18,20);1-5,17H,(H,15,16,18);2-5H,1H3;1H,(H2,8,9);1H2.

What are the key properties of (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?

(2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 1070.22 g/mol, XLogP of 11.62, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 159481561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).