4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride

C42H37Cl5F6N4O7S4 — CID 158310853

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride (PubChem CID 158310853) has the molecular formula C42H37Cl5F6N4O7S4 and a molecular weight of 1129.30 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride
• PubChem CID: 158310853
• Molecular Formula: C42H37Cl5F6N4O7S4
• Molecular Weight: 1129.30 g/mol
• Exact Mass: 1125.99
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride
• SMILES: Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1.Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.Cl.NC1CS(=O)(=O)C1
• InChI: InChI=1S/C21H17Cl2F3N2O3S2.C18H12Cl2F3NO2S.C3H7NO2S.ClH/c1-11-4-12(2-3-17(11)19(29)27-16-9-33(30,31)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13;1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11;4-3-1-7(5,6)2-3;/h2-7,16H,8-10H2,1H3,(H,27,29);2-7H,8H2,1H3,(H,25,26);3H,1-2,4H2;1H
• InChIKey: VDYMNAAWIVGRSC-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 185.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.30
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride (CID 158310853) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride is Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1.Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.Cl.NC1CS(=O)(=O)C1.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride?

The InChIKey is VDYMNAAWIVGRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O3S2.C18H12Cl2F3NO2S.C3H7NO2S.ClH/c1-11-4-12(2-3-17(11)19(29)27-16-9-33(30,31)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13;1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11;4-3-1-7(5,6)2-3;/h2-7,16H,8-10H2,1H3,(H,27,29);2-7H,8H2,1H3,(H,25,26);3H,1-2,4H2;1H.

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride has a molecular weight of 1129.30 g/mol, XLogP of 10.59, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride is sourced from PubChem (CID 158310853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).