[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C28H26N2O6S2 — CID 123966688

IUPAC[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C28H26N2O6S2/c1-15-6-13-20(36-15)24(31)22-23(16-7-9-17(10-8-16)28(2,3)4)30(26(33)25(22)32)27-29-19-12-11-18(38(5,34)35)14-21(19)37-27/h6-14,32-33H,1-5H3
InChIKeySDPIKPKYXTULNJ-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.00
Rot. Bonds5

About [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123966688) has the molecular formula C28H26N2O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
PubChem CID123966688
Molecular FormulaC28H26N2O6S2
Molecular Weight550.66 g/mol
Exact Mass550.12
IUPAC Name[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C28H26N2O6S2/c1-15-6-13-20(36-15)24(31)22-23(16-7-9-17(10-8-16)28(2,3)4)30(26(33)25(22)32)27-29-19-12-11-18(38(5,34)35)14-21(19)37-27/h6-14,32-33H,1-5H3
InChIKeySDPIKPKYXTULNJ-UHFFFAOYSA-N
XLogP6.00
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123337786
[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-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123635864
[2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123218310
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123334757
[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123361910
[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123368679
4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile
CID 123684214
[2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123678171
[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
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123966688) is [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is SDPIKPKYXTULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S2/c1-15-6-13-20(36-15)24(31)22-23(16-7-9-17(10-8-16)28(2,3)4)30(26(33)25(22)32)27-29-19-12-11-18(38(5,34)35)14-21(19)37-27/h6-14,32-33H,1-5H3.
What are the key properties of [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 550.66 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123966688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).