1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one

C21H14Cl2N2O3S — CID 58286048

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C21H14Cl2N2O3S/c22-12-5-3-10(4-6-12)17-16(18(26)11-1-2-11)19(27)20(28)25(17)21-24-14-8-7-13(23)9-15(14)29-21/h3-9,11,17,27H,1-2H2
InChIKeyPFWYFRLZMGHUHD-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.48
Rot. Bonds4

About 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one

1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 58286048) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID58286048
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C21H14Cl2N2O3S/c22-12-5-3-10(4-6-12)17-16(18(26)11-1-2-11)19(27)20(28)25(17)21-24-14-8-7-13(23)9-15(14)29-21/h3-9,11,17,27H,1-2H2
InChIKeyPFWYFRLZMGHUHD-UHFFFAOYSA-N
XLogP5.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286211
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 4734784
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 4734829
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734760
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-(3-methylphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108715168
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
2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58286227
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4711277
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734809
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734782
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 58286048) is 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is PFWYFRLZMGHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c22-12-5-3-10(4-6-12)17-16(18(26)11-1-2-11)19(27)20(28)25(17)21-24-14-8-7-13(23)9-15(14)29-21/h3-9,11,17,27H,1-2H2.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one?
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 445.33 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 58286048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).