(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid

C19H15NO5S — CID 7921929

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid
SMILESO=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO5S/c21-17(22)10-13(19-20-15-3-1-2-4-16(15)26-19)9-12-5-7-14(8-6-12)25-11-18(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b13-9+
InChIKeyLYQVLDZELZRNHN-UKTHLTGXSA-N
MW369.40 g/mol
LogP3.78
Rot. Bonds7

About (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid (PubChem CID 7921929) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid
PubChem CID7921929
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid
SMILESO=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO5S/c21-17(22)10-13(19-20-15-3-1-2-4-16(15)26-19)9-12-5-7-14(8-6-12)25-11-18(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b13-9+
InChIKeyLYQVLDZELZRNHN-UKTHLTGXSA-N
XLogP3.78
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid (CID 7921929) is (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid is O=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid?
The InChIKey is LYQVLDZELZRNHN-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H15NO5S/c21-17(22)10-13(19-20-15-3-1-2-4-16(15)26-19)9-12-5-7-14(8-6-12)25-11-18(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/b13-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethoxy)phenyl]but-3-enoic acid is sourced from PubChem (CID 7921929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).