1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

C19H18F3NO4S — CID 24747536

IUPAC1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCOc1ccccc1CN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C19H18F3NO4S/c1-12(24)9-16-15-10-14(19(20,21)22)7-8-18(15)28(25,26)23(16)11-13-5-3-4-6-17(13)27-2/h3-8,10,16H,9,11H2,1-2H3/t16-/m0/s1
InChIKeyMCWSNNOYDCTLLP-INIZCTEOSA-N
MW413.42 g/mol
LogP3.94
Rot. Bonds5

About 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747536) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747536
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCOc1ccccc1CN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C19H18F3NO4S/c1-12(24)9-16-15-10-14(19(20,21)22)7-8-18(15)28(25,26)23(16)11-13-5-3-4-6-17(13)27-2/h3-8,10,16H,9,11H2,1-2H3/t16-/m0/s1
InChIKeyMCWSNNOYDCTLLP-INIZCTEOSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747536) is 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is COc1ccccc1CN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is MCWSNNOYDCTLLP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-12(24)9-16-15-10-14(19(20,21)22)7-8-18(15)28(25,26)23(16)11-13-5-3-4-6-17(13)27-2/h3-8,10,16H,9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 413.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).