(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate

C19H13F3NO2S- — CID 7993376

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
SMILESO=C([O-])CC/C(=C\c1ccccc1C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C19H14F3NO2S/c20-19(21,22)14-6-2-1-5-12(14)11-13(9-10-17(24)25)18-23-15-7-3-4-8-16(15)26-18/h1-8,11H,9-10H2,(H,24,25)/p-1/b13-11+
InChIKeyTZHSZMITXHCZRF-ACCUITESSA-M
MW376.38 g/mol
LogP4.39
Rot. Bonds5

About (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate (PubChem CID 7993376) has the molecular formula C19H13F3NO2S- and a molecular weight of 376.38 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
PubChem CID7993376
Molecular FormulaC19H13F3NO2S-
Molecular Weight376.38 g/mol
Exact Mass376.06
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
SMILESO=C([O-])CC/C(=C\c1ccccc1C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C19H14F3NO2S/c20-19(21,22)14-6-2-1-5-12(14)11-13(9-10-17(24)25)18-23-15-7-3-4-8-16(15)26-18/h1-8,11H,9-10H2,(H,24,25)/p-1/b13-11+
InChIKeyTZHSZMITXHCZRF-ACCUITESSA-M
XLogP4.39
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(2-chlorophenyl)pent-4-enoate
CID 7970798
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
CID 7516010
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate (CID 7993376) is (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate is O=C([O-])CC/C(=C\c1ccccc1C(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate?
The InChIKey is TZHSZMITXHCZRF-ACCUITESSA-M. The full InChI is InChI=1S/C19H14F3NO2S/c20-19(21,22)14-6-2-1-5-12(14)11-13(9-10-17(24)25)18-23-15-7-3-4-8-16(15)26-18/h1-8,11H,9-10H2,(H,24,25)/p-1/b13-11+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate has a molecular weight of 376.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate is sourced from PubChem (CID 7993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).