4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide

C31H25ClN2O4S2 — CID 19611460

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1O)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C31H25ClN2O4S2/c32-24-13-15-25(16-14-24)40(37,38)19-3-4-22-9-17-28(35)27(20-22)34-31(36)23-11-7-21(8-12-23)10-18-30-33-26-5-1-2-6-29(26)39-30/h1-2,5-18,20,35H,3-4,19H2,(H,34,36)/b18-10+
InChIKeyDBXCKFRDJNYUCY-VCHYOVAHSA-N
MW589.14 g/mol
LogP7.48
Rot. Bonds9

About 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide (PubChem CID 19611460) has the molecular formula C31H25ClN2O4S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
PubChem CID19611460
Molecular FormulaC31H25ClN2O4S2
Molecular Weight589.14 g/mol
Exact Mass588.09
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1O)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C31H25ClN2O4S2/c32-24-13-15-25(16-14-24)40(37,38)19-3-4-22-9-17-28(35)27(20-22)34-31(36)23-11-7-21(8-12-23)10-18-30-33-26-5-1-2-6-29(26)39-30/h1-2,5-18,20,35H,3-4,19H2,(H,34,36)/b18-10+
InChIKeyDBXCKFRDJNYUCY-VCHYOVAHSA-N
XLogP7.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.14
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 54436081
2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 139740924
2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 70102621
N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide
CID 70101066
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
CID 15434793
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid
CID 19611378
ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate
CID 15434776
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
CID 19611330
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
CID 19611454
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
CID 101031705
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate
CID 70102701
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide (CID 19611460) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide is O=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1O)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?
The InChIKey is DBXCKFRDJNYUCY-VCHYOVAHSA-N. The full InChI is InChI=1S/C31H25ClN2O4S2/c32-24-13-15-25(16-14-24)40(37,38)19-3-4-22-9-17-28(35)27(20-22)34-31(36)23-11-7-21(8-12-23)10-18-30-33-26-5-1-2-6-29(26)39-30/h1-2,5-18,20,35H,3-4,19H2,(H,34,36)/b18-10+.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide has a molecular weight of 589.14 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 19611460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).