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

C19H15NO4S — CID 164629158

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccc(CC(=O)O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H15NO4S/c21-17(22)10-13-7-5-12(6-8-13)9-14(11-18(23)24)19-20-15-3-1-2-4-16(15)25-19/h1-9H,10-11H2,(H,21,22)(H,23,24)/b14-9+
InChIKeyKWBLAUNNBJHJNI-NTEUORMPSA-N
MW353.40 g/mol
LogP3.94
Rot. Bonds6

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

(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid (PubChem CID 164629158) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid
PubChem CID164629158
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccc(CC(=O)O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H15NO4S/c21-17(22)10-13-7-5-12(6-8-13)9-14(11-18(23)24)19-20-15-3-1-2-4-16(15)25-19/h1-9H,10-11H2,(H,21,22)(H,23,24)/b14-9+
InChIKeyKWBLAUNNBJHJNI-NTEUORMPSA-N
XLogP3.94
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid
CID 2763923
5-Benzothiazoleacetic acid, 2-phenyl-, ethyl ester
CID 39508
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
2-(2-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
5-Thiazoleacetic acid, 2-methyl-4-phenyl-
CID 214800
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
2-[2-Phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 723168
1-(1,3-Benzothiazol-2-yl)-2-phenylethanone
CID 2125435
2-(2-Benzhydryl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid (CID 164629158) is (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid is O=C(O)C/C(=C\c1ccc(CC(=O)O)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid?
The InChIKey is KWBLAUNNBJHJNI-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15NO4S/c21-17(22)10-13-7-5-12(6-8-13)9-14(11-18(23)24)19-20-15-3-1-2-4-16(15)25-19/h1-9H,10-11H2,(H,21,22)(H,23,24)/b14-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(carboxymethyl)phenyl]but-3-enoic acid has a molecular weight of 353.40 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 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-[4-(carboxymethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 164629158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).