[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C24H15ClN2O6S — CID 123945141

IUPAC[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc3c(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/h2-9,29-30H,10H2,1H3
InChIKeyVWXKCPGBIOTQLS-UHFFFAOYSA-N
MW494.91 g/mol
LogP5.68
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123945141) 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)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
PubChem CID123945141
Molecular FormulaC24H15ClN2O6S
Molecular Weight494.91 g/mol
Exact Mass494.03
IUPAC Name[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc3c(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/h2-9,29-30H,10H2,1H3
InChIKeyVWXKCPGBIOTQLS-UHFFFAOYSA-N
XLogP5.68
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile
CID 123684214
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123334757
[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123198448
[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123626814
[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123276525
[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123368679
[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123861304
[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123361910
[4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123831223
[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123799764
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
[2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123678171

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [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) is [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is VWXKCPGBIOTQLS-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/h2-9,29-30H,10H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
[2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 494.91 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123945141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).