(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate

C18H14NO3S- — CID 135750834

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
SMILESO=C([O-])CC/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c20-14-8-5-12(6-9-14)11-13(7-10-17(21)22)18-19-15-3-1-2-4-16(15)23-18/h1-6,8-9,11,20H,7,10H2,(H,21,22)/p-1/b13-11+
InChIKeyZIMPCNCOMCZQFD-ACCUITESSA-M
MW324.38 g/mol
LogP3.07
Rot. Bonds5

About (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate (PubChem CID 135750834) has the molecular formula C18H14NO3S- and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
PubChem CID135750834
Molecular FormulaC18H14NO3S-
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
SMILESO=C([O-])CC/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c20-14-8-5-12(6-9-14)11-13(7-10-17(21)22)18-19-15-3-1-2-4-16(15)23-18/h1-6,8-9,11,20H,7,10H2,(H,21,22)/p-1/b13-11+
InChIKeyZIMPCNCOMCZQFD-ACCUITESSA-M
XLogP3.07
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-chlorophenyl)pent-4-enoate
CID 7970798
(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-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
CID 7993376
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
(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-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate (CID 135750834) is (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate is O=C([O-])CC/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate?
The InChIKey is ZIMPCNCOMCZQFD-ACCUITESSA-M. The full InChI is InChI=1S/C18H15NO3S/c20-14-8-5-12(6-9-14)11-13(7-10-17(21)22)18-19-15-3-1-2-4-16(15)23-18/h1-6,8-9,11,20H,7,10H2,(H,21,22)/p-1/b13-11+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate has a molecular weight of 324.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate is sourced from PubChem (CID 135750834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).