(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid

C19H17NO3S — CID 6064552

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid
SMILESCCOc1ccccc1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H17NO3S/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/b14-11+
InChIKeyXAKINQRSJBBLIE-SDNWHVSQSA-N
MW339.42 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid (PubChem CID 6064552) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid
PubChem CID6064552
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid
SMILESCCOc1ccccc1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H17NO3S/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/b14-11+
InChIKeyXAKINQRSJBBLIE-SDNWHVSQSA-N
XLogP4.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid (CID 6064552) is (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid is CCOc1ccccc1/C=C(\CC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid?
The InChIKey is XAKINQRSJBBLIE-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/b14-11+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 6064552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).