[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone

C22H17N3O6S — CID 123945953

IUPAC[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2c(O)c(O)n(-c3nccs3)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O6S/c1-2-31-16-9-5-14(6-10-16)19(26)17-18(13-3-7-15(8-4-13)25(29)30)24(21(28)20(17)27)22-23-11-12-32-22/h3-12,27-28H,2H2,1H3
InChIKeyUZLFTBPCVFNFPX-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.55
Rot. Bonds7

About [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone

[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone (PubChem CID 123945953) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone
PubChem CID123945953
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2c(O)c(O)n(-c3nccs3)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O6S/c1-2-31-16-9-5-14(6-10-16)19(26)17-18(13-3-7-15(8-4-13)25(29)30)24(21(28)20(17)27)22-23-11-12-32-22/h3-12,27-28H,2H2,1H3
InChIKeyUZLFTBPCVFNFPX-UHFFFAOYSA-N
XLogP4.55
TPSA127.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
CID 136649763
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 8025748
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121106637
(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 879853
[2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123678171
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43040230

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone (CID 123945953) is [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2c(O)c(O)n(-c3nccs3)c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is UZLFTBPCVFNFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-2-31-16-9-5-14(6-10-16)19(26)17-18(13-3-7-15(8-4-13)25(29)30)24(21(28)20(17)27)22-23-11-12-32-22/h3-12,27-28H,2H2,1H3.
What are the key properties of [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone?
[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 451.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 123945953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).