2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C30H25ClN2O3S — CID 6189650

IUPAC2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCC(C)(C)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C30H25ClN2O3S/c1-30(2,3)20-12-10-19(11-13-20)26-25(23(34)16-9-18-7-5-4-6-8-18)27(35)28(36)33(26)29-32-22-15-14-21(31)17-24(22)37-29/h4-17,26,35H,1-3H3/b16-9+
InChIKeyBSAPJMWTBJQYFX-CXUHLZMHSA-N
MW529.06 g/mol
LogP7.43
Rot. Bonds5

About 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189650) has the molecular formula C30H25ClN2O3S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID6189650
Molecular FormulaC30H25ClN2O3S
Molecular Weight529.06 g/mol
Exact Mass528.13
IUPAC Name2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCC(C)(C)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C30H25ClN2O3S/c1-30(2,3)20-12-10-19(11-13-20)26-25(23(34)16-9-18-7-5-4-6-8-18)27(35)28(36)33(26)29-32-22-15-14-21(31)17-24(22)37-29/h4-17,26,35H,1-3H3/b16-9+
InChIKeyBSAPJMWTBJQYFX-CXUHLZMHSA-N
XLogP7.43
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696894
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189653
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696908
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696919
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696852
2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696796
methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6189719
2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189593
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189588
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188843
2-(2-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696973
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4696812

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189650) is 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CC(C)(C)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is BSAPJMWTBJQYFX-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H25ClN2O3S/c1-30(2,3)20-12-10-19(11-13-20)26-25(23(34)16-9-18-7-5-4-6-8-18)27(35)28(36)33(26)29-32-22-15-14-21(31)17-24(22)37-29/h4-17,26,35H,1-3H3/b16-9+.
What are the key properties of 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 529.06 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).