1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone

C17H15N3O4S — CID 7865562

IUPAC1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1-c1nccs1
InChIInChI=1S/C17H15N3O4S/c1-11-8-15(12(2)19(11)17-18-6-7-25-17)16(21)10-24-14-5-3-4-13(9-14)20(22)23/h3-9H,10H2,1-2H3
InChIKeyHUGNYBLACUKZCD-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.72
Rot. Bonds6

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone (PubChem CID 7865562) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
PubChem CID7865562
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1-c1nccs1
InChIInChI=1S/C17H15N3O4S/c1-11-8-15(12(2)19(11)17-18-6-7-25-17)16(21)10-24-14-5-3-4-13(9-14)20(22)23/h3-9H,10H2,1-2H3
InChIKeyHUGNYBLACUKZCD-UHFFFAOYSA-N
XLogP3.72
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-iodophenoxy)ethanone
CID 24607270
ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 30212283
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8710040
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7864937
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7996007
methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
CID 26036273
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605184
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7563121
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 8025748
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 8024362
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone (CID 7865562) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1-c1nccs1.
What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone?
The InChIKey is HUGNYBLACUKZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-11-8-15(12(2)19(11)17-18-6-7-25-17)16(21)10-24-14-5-3-4-13(9-14)20(22)23/h3-9H,10H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone?
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone has a molecular weight of 357.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 7865562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).