3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C31H24N2O3S — CID 66802898

IUPAC3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2scnc2c1)c1cccc(Oc2ccccn2)c1
InChIInChI=1S/C31H24N2O3S/c1-2-26(23-6-5-7-25(18-23)36-29-8-3-4-17-32-29)31(24-14-15-28-27(19-24)33-20-37-28)22-12-9-21(10-13-22)11-16-30(34)35/h3-20H,2H2,1H3,(H,34,35)
InChIKeyHGRYXZIPIHRNKG-UHFFFAOYSA-N
MW504.61 g/mol
LogP7.95
Rot. Bonds8

About 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802898) has the molecular formula C31H24N2O3S and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802898
Molecular FormulaC31H24N2O3S
Molecular Weight504.61 g/mol
Exact Mass504.15
IUPAC Name3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2scnc2c1)c1cccc(Oc2ccccn2)c1
InChIInChI=1S/C31H24N2O3S/c1-2-26(23-6-5-7-25(18-23)36-29-8-3-4-17-32-29)31(24-14-15-28-27(19-24)33-20-37-28)22-12-9-21(10-13-22)11-16-30(34)35/h3-20H,2H2,1H3,(H,34,35)
InChIKeyHGRYXZIPIHRNKG-UHFFFAOYSA-N
XLogP7.95
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802898) is 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2scnc2c1)c1cccc(Oc2ccccn2)c1.
What is the InChIKey of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HGRYXZIPIHRNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O3S/c1-2-26(23-6-5-7-25(18-23)36-29-8-3-4-17-32-29)31(24-14-15-28-27(19-24)33-20-37-28)22-12-9-21(10-13-22)11-16-30(34)35/h3-20H,2H2,1H3,(H,34,35).
What are the key properties of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 504.61 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).