N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine

C35H22Cl2F4N4O3S2 — CID 157050743

About N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine

N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 157050743) has the molecular formula C35H22Cl2F4N4O3S2 and a molecular weight of 757.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 157050743
• Molecular Formula: C35H22Cl2F4N4O3S2
• Molecular Weight: 757.62 g/mol
• Exact Mass: 756.04
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
• SMILES: COc1cc(N(C(=O)c2ccc(F)cc2Cl)c2nc3ccccc3s2)ccc1Cl.FC(F)(F)Oc1ccc(Nc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C21H13Cl2FN2O2S.C14H9F3N2OS/c1-28-18-11-13(7-9-15(18)22)26(20(27)14-8-6-12(24)10-16(14)23)21-25-17-4-2-3-5-19(17)29-21;15-14(16,17)20-10-7-5-9(6-8-10)18-13-19-11-3-1-2-4-12(11)21-13/h2-11H,1H3;1-8H,(H,18,19)
• InChIKey: AAEFAOUCRULKCD-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.62
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine (CID 157050743) is N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine is COc1cc(N(C(=O)c2ccc(F)cc2Cl)c2nc3ccccc3s2)ccc1Cl.FC(F)(F)Oc1ccc(Nc2nc3ccccc3s2)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?

The InChIKey is AAEFAOUCRULKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O2S.C14H9F3N2OS/c1-28-18-11-13(7-9-15(18)22)26(20(27)14-8-6-12(24)10-16(14)23)21-25-17-4-2-3-5-19(17)29-21;15-14(16,17)20-10-7-5-9(6-8-10)18-13-19-11-3-1-2-4-12(11)21-13/h2-11H,1H3;1-8H,(H,18,19).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine?

N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 757.62 g/mol, XLogP of 11.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 157050743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).