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

C22H15N3O5S3 — CID 108722811

IUPAC2-[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
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccs2)s1
InChIInChI=1S/C22H15N3O5S3/c1-9-19(32-10(2)23-9)17(26)15-16(13-4-3-7-31-13)25(20(28)18(15)27)22-24-12-6-5-11(21(29)30)8-14(12)33-22/h3-8,16,27H,1-2H3,(H,29,30)
InChIKeyQHHJTQIROUJXQL-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.91
Rot. Bonds5

About 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

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 (PubChem CID 108722811) has the molecular formula C22H15N3O5S3 and a molecular weight of 497.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID108722811
Molecular FormulaC22H15N3O5S3
Molecular Weight497.58 g/mol
Exact Mass497.02
IUPAC Name2-[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
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccs2)s1
InChIInChI=1S/C22H15N3O5S3/c1-9-19(32-10(2)23-9)17(26)15-16(13-4-3-7-31-13)25(20(28)18(15)27)22-24-12-6-5-11(21(29)30)8-14(12)33-22/h3-8,16,27H,1-2H3,(H,29,30)
InChIKeyQHHJTQIROUJXQL-UHFFFAOYSA-N
XLogP4.91
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methylphenyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623061
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
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734902
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 4734829
1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723594
(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033639
1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108719888
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734655
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 4734900
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
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccs2)s1.
What is the InChIKey of 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?
The InChIKey is QHHJTQIROUJXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S3/c1-9-19(32-10(2)23-9)17(26)15-16(13-4-3-7-31-13)25(20(28)18(15)27)22-24-12-6-5-11(21(29)30)8-14(12)33-22/h3-8,16,27H,1-2H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 497.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108722811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).