N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide

C26H33F3N2O4S — CID 25011287

IUPACN-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide
SMILESCCCCCCCCN1[C@@H](CC(=O)NCc2ccccc2OC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C26H33F3N2O4S/c1-3-4-5-6-7-10-15-31-22(17-25(32)30-18-19-11-8-9-12-23(19)35-2)21-16-20(26(27,28)29)13-14-24(21)36(31,33)34/h8-9,11-14,16,22H,3-7,10,15,17-18H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyCCDOUULLEFIYTC-QFIPXVFZSA-N
MW526.62 g/mol
LogP5.83
Rot. Bonds12

About N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide

N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide (PubChem CID 25011287) has the molecular formula C26H33F3N2O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide
PubChem CID25011287
Molecular FormulaC26H33F3N2O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide
SMILESCCCCCCCCN1[C@@H](CC(=O)NCc2ccccc2OC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C26H33F3N2O4S/c1-3-4-5-6-7-10-15-31-22(17-25(32)30-18-19-11-8-9-12-23(19)35-2)21-16-20(26(27,28)29)13-14-24(21)36(31,33)34/h8-9,11-14,16,22H,3-7,10,15,17-18H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyCCDOUULLEFIYTC-QFIPXVFZSA-N
XLogP5.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide (CID 25011287) is N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide is CCCCCCCCN1[C@@H](CC(=O)NCc2ccccc2OC)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide?
The InChIKey is CCDOUULLEFIYTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33F3N2O4S/c1-3-4-5-6-7-10-15-31-22(17-25(32)30-18-19-11-8-9-12-23(19)35-2)21-16-20(26(27,28)29)13-14-24(21)36(31,33)34/h8-9,11-14,16,22H,3-7,10,15,17-18H2,1-2H3,(H,30,32)/t22-/m0/s1.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide?
N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 25011287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).