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

C18H15NO2S — CID 7515753

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H15NO2S/c1-12-6-8-13(9-7-12)10-14(11-17(20)21)18-19-15-4-2-3-5-16(15)22-18/h2-10H,11H2,1H3,(H,20,21)/b14-10+
InChIKeyRIRLPRHYONYCHM-GXDHUFHOSA-N
MW309.39 g/mol
LogP4.62
Rot. Bonds4

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

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid (PubChem CID 7515753) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid
PubChem CID7515753
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H15NO2S/c1-12-6-8-13(9-7-12)10-14(11-17(20)21)18-19-15-4-2-3-5-16(15)22-18/h2-10H,11H2,1H3,(H,20,21)/b14-10+
InChIKeyRIRLPRHYONYCHM-GXDHUFHOSA-N
XLogP4.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid (CID 7515753) is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid is Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid?
The InChIKey is RIRLPRHYONYCHM-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-12-6-8-13(9-7-12)10-14(11-17(20)21)18-19-15-4-2-3-5-16(15)22-18/h2-10H,11H2,1H3,(H,20,21)/b14-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 7515753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).