(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid

C19H17NO5S — CID 135520054

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid
SMILESCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C19H17NO5S/c1-24-14-8-11(9-15(25-2)18(14)23)7-12(10-17(21)22)19-20-13-5-3-4-6-16(13)26-19/h3-9,23H,10H2,1-2H3,(H,21,22)/b12-7+
InChIKeyQSTWQDLRUHPWOX-KPKJPENVSA-N
MW371.41 g/mol
LogP4.03
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid (PubChem CID 135520054) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid
PubChem CID135520054
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid
SMILESCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C19H17NO5S/c1-24-14-8-11(9-15(25-2)18(14)23)7-12(10-17(21)22)19-20-13-5-3-4-6-16(13)26-19/h3-9,23H,10H2,1-2H3,(H,21,22)/b12-7+
InChIKeyQSTWQDLRUHPWOX-KPKJPENVSA-N
XLogP4.03
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid (CID 135520054) is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid is COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid?
The InChIKey is QSTWQDLRUHPWOX-KPKJPENVSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-24-14-8-11(9-15(25-2)18(14)23)7-12(10-17(21)22)19-20-13-5-3-4-6-16(13)26-19/h3-9,23H,10H2,1-2H3,(H,21,22)/b12-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid has a molecular weight of 371.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 135520054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).