[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C24H17ClN2O4S — CID 123334757

IUPAC[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C24H17ClN2O4S/c1-12-3-9-16-18(11-12)32-24(26-16)27-20(14-5-7-15(25)8-6-14)19(22(29)23(27)30)21(28)17-10-4-13(2)31-17/h3-11,29-30H,1-2H3
InChIKeyLAGJOYCLPALESV-UHFFFAOYSA-N
MW464.93 g/mol
LogP6.26
Rot. Bonds4

About [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123334757) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
PubChem CID123334757
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Name[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C24H17ClN2O4S/c1-12-3-9-16-18(11-12)32-24(26-16)27-20(14-5-7-15(25)8-6-14)19(22(29)23(27)30)21(28)17-10-4-13(2)31-17/h3-11,29-30H,1-2H3
InChIKeyLAGJOYCLPALESV-UHFFFAOYSA-N
XLogP6.26
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123361910
4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile
CID 123684214
[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
[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123368679
[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-(2,4-difluorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123307005
[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
[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123861304
[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
[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-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123966688

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123334757) is [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is LAGJOYCLPALESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-12-3-9-16-18(11-12)32-24(26-16)27-20(14-5-7-15(25)8-6-14)19(22(29)23(27)30)21(28)17-10-4-13(2)31-17/h3-11,29-30H,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 464.93 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123334757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).