N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide

C19H15ClF3N3O2S — CID 118346081

IUPACN-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2Cl)nc1
InChIInChI=1S/C19H15ClF3N3O2S/c1-10(25-11(2)27)3-4-12-5-8-15(24-9-12)28-14-7-6-13-17(16(14)20)29-18(26-13)19(21,22)23/h3-10H,1-2H3,(H,25,27)/b4-3+/t10-/m0/s1
InChIKeyFDWKQXKXAKXPBB-FSIBCCDJSA-N
MW441.86 g/mol
LogP5.69
Rot. Bonds5

About N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide

N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 118346081) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID118346081
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC NameN-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2Cl)nc1
InChIInChI=1S/C19H15ClF3N3O2S/c1-10(25-11(2)27)3-4-12-5-8-15(24-9-12)28-14-7-6-13-17(16(14)20)29-18(26-13)19(21,22)23/h3-10H,1-2H3,(H,25,27)/b4-3+/t10-/m0/s1
InChIKeyFDWKQXKXAKXPBB-FSIBCCDJSA-N
XLogP5.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide (CID 118346081) is N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(F)(F)F)sc3c2Cl)nc1.
What is the InChIKey of N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is FDWKQXKXAKXPBB-FSIBCCDJSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-10(25-11(2)27)3-4-12-5-8-15(24-9-12)28-14-7-6-13-17(16(14)20)29-18(26-13)19(21,22)23/h3-10H,1-2H3,(H,25,27)/b4-3+/t10-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 441.86 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118346081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).