N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide

C24H20F3N3O2S — CID 117090932

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(Nc4ccc(C(F)(F)F)cc4)sc3c2)cc1
InChIInChI=1S/C24H20F3N3O2S/c1-32-19-9-2-15(3-10-19)12-13-28-22(31)16-4-11-20-21(14-16)33-23(30-20)29-18-7-5-17(6-8-18)24(25,26)27/h2-11,14H,12-13H2,1H3,(H,28,31)(H,29,30)
InChIKeyNTQTXGOZCPPOJK-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.04
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide (PubChem CID 117090932) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
PubChem CID117090932
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(Nc4ccc(C(F)(F)F)cc4)sc3c2)cc1
InChIInChI=1S/C24H20F3N3O2S/c1-32-19-9-2-15(3-10-19)12-13-28-22(31)16-4-11-20-21(14-16)33-23(30-20)29-18-7-5-17(6-8-18)24(25,26)27/h2-11,14H,12-13H2,1H3,(H,28,31)(H,29,30)
InChIKeyNTQTXGOZCPPOJK-UHFFFAOYSA-N
XLogP6.04
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide (CID 117090932) is N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3nc(Nc4ccc(C(F)(F)F)cc4)sc3c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is NTQTXGOZCPPOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-32-19-9-2-15(3-10-19)12-13-28-22(31)16-4-11-20-21(14-16)33-23(30-20)29-18-7-5-17(6-8-18)24(25,26)27/h2-11,14H,12-13H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117090932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).