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

C24H15ClN2O6S — CID 58286227

IUPAC2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C24H15ClN2O6S/c1-11-2-6-16(33-11)21(28)19-20(12-3-7-15-17(8-12)32-10-31-15)27(23(30)22(19)29)24-26-14-5-4-13(25)9-18(14)34-24/h2-9,20,29H,10H2,1H3
InChIKeyWHMBRHVYSRIIHR-UHFFFAOYSA-N
MW494.91 g/mol
LogP5.36
Rot. Bonds4

About 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

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 (PubChem CID 58286227) has the molecular formula C24H15ClN2O6S and a molecular weight of 494.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID58286227
Molecular FormulaC24H15ClN2O6S
Molecular Weight494.91 g/mol
Exact Mass494.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C24H15ClN2O6S/c1-11-2-6-16(33-11)21(28)19-20(12-3-7-15-17(8-12)32-10-31-15)27(23(30)22(19)29)24-26-14-5-4-13(25)9-18(14)34-24/h2-9,20,29H,10H2,1H3
InChIKeyWHMBRHVYSRIIHR-UHFFFAOYSA-N
XLogP5.36
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4711277
2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58285929
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1114275
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
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
[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123945141
2-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3831782
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
2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3430793
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-iodophenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 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?
The InChIKey is WHMBRHVYSRIIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O6S/c1-11-2-6-16(33-11)21(28)19-20(12-3-7-15-17(8-12)32-10-31-15)27(23(30)22(19)29)24-26-14-5-4-13(25)9-18(14)34-24/h2-9,20,29H,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 494.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58286227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).