(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

C29H24ClNO3S — CID 71746462

About (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 71746462) has the molecular formula C29H24ClNO3S and a molecular weight of 502.04 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 71746462
• Molecular Formula: C29H24ClNO3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.12
• IUPAC Name: (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(CO)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1
• InChI: InChI=1S/C29H24ClNO3S/c30-24-14-19(16-32)6-11-23(24)29(20-2-1-3-20)28(22-10-12-26-25(15-22)31-17-35-26)21-8-4-18(5-9-21)7-13-27(33)34/h4-15,17,20,32H,1-3,16H2,(H,33,34)/b13-7+,29-28+
• InChIKey: LZDWDJPSOSDVII-ZCERPGNRSA-N
• XLogP: 7.30
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 71746462) is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(CO)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1.

What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The InChIKey is LZDWDJPSOSDVII-ZCERPGNRSA-N. The full InChI is InChI=1S/C29H24ClNO3S/c30-24-14-19(16-32)6-11-23(24)29(20-2-1-3-20)28(22-10-12-26-25(15-22)31-17-35-26)21-8-4-18(5-9-21)7-13-27(33)34/h4-15,17,20,32H,1-3,16H2,(H,33,34)/b13-7+,29-28+.

What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 502.04 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).