4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide

C20H17N3O5S3 — CID 108671791

IUPAC4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)s1
InChIInChI=1S/C20H17N3O5S3/c1-10-19(30-11(2)22-10)17(24)15-16(14-4-3-9-29-14)23(20(26)18(15)25)12-5-7-13(8-6-12)31(21,27)28/h3-9,16,25H,1-2H3,(H2,21,27,28)
InChIKeyDIXNAIIPEFZHDF-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.25
Rot. Bonds5

About 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide

4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 108671791) has the molecular formula C20H17N3O5S3 and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID108671791
Molecular FormulaC20H17N3O5S3
Molecular Weight475.57 g/mol
Exact Mass475.03
IUPAC Name4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)s1
InChIInChI=1S/C20H17N3O5S3/c1-10-19(30-11(2)22-10)17(24)15-16(14-4-3-9-29-14)23(20(26)18(15)25)12-5-7-13(8-6-12)31(21,27)28/h3-9,16,25H,1-2H3,(H2,21,27,28)
InChIKeyDIXNAIIPEFZHDF-UHFFFAOYSA-N
XLogP3.25
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methylphenyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623061
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 108697849
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587403
4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671712
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587752
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4734892
4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671783
2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108722811
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4735680
4-[4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108674234
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 75795540
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625444

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide (CID 108671791) is 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)s1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is DIXNAIIPEFZHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S3/c1-10-19(30-11(2)22-10)17(24)15-16(14-4-3-9-29-14)23(20(26)18(15)25)12-5-7-13(8-6-12)31(21,27)28/h3-9,16,25H,1-2H3,(H2,21,27,28).
What are the key properties of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide?
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 108671791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).