(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate

C22H16NO2S- — CID 7970844

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
SMILESO=C([O-])CC/C(=C\c1ccc2ccccc2c1)c1nc2ccccc2s1
InChIInChI=1S/C22H17NO2S/c24-21(25)12-11-18(22-23-19-7-3-4-8-20(19)26-22)14-15-9-10-16-5-1-2-6-17(16)13-15/h1-10,13-14H,11-12H2,(H,24,25)/p-1/b18-14+
InChIKeyYJIQDIFGIUHPTJ-NBVRZTHBSA-M
MW358.44 g/mol
LogP4.52
Rot. Bonds5

About (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate (PubChem CID 7970844) has the molecular formula C22H16NO2S- and a molecular weight of 358.44 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
PubChem CID7970844
Molecular FormulaC22H16NO2S-
Molecular Weight358.44 g/mol
Exact Mass358.09
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
SMILESO=C([O-])CC/C(=C\c1ccc2ccccc2c1)c1nc2ccccc2s1
InChIInChI=1S/C22H17NO2S/c24-21(25)12-11-18(22-23-19-7-3-4-8-20(19)26-22)14-15-9-10-16-5-1-2-6-17(16)13-15/h1-10,13-14H,11-12H2,(H,24,25)/p-1/b18-14+
InChIKeyYJIQDIFGIUHPTJ-NBVRZTHBSA-M
XLogP4.52
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(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-chlorophenyl)pent-4-enoate
CID 7970798
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
CID 7993376
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate (CID 7970844) is (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate is O=C([O-])CC/C(=C\c1ccc2ccccc2c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate?
The InChIKey is YJIQDIFGIUHPTJ-NBVRZTHBSA-M. The full InChI is InChI=1S/C22H17NO2S/c24-21(25)12-11-18(22-23-19-7-3-4-8-20(19)26-22)14-15-9-10-16-5-1-2-6-17(16)13-15/h1-10,13-14H,11-12H2,(H,24,25)/p-1/b18-14+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate has a molecular weight of 358.44 g/mol, XLogP of 4.52, 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-naphthalen-2-ylpent-4-enoate is sourced from PubChem (CID 7970844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).