ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C18H17N3O5S2 — CID 3432551

IUPACethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1C
InChIInChI=1S/C18H17N3O5S2/c1-4-26-17(23)15-9(2)16(19-10(15)3)13(22)8-27-18-20-12-6-5-11(21(24)25)7-14(12)28-18/h5-7,19H,4,8H2,1-3H3
InChIKeyWUGWIGASTMCZCZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.30
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 3432551) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID3432551
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Nameethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1C
InChIInChI=1S/C18H17N3O5S2/c1-4-26-17(23)15-9(2)16(19-10(15)3)13(22)8-27-18-20-12-6-5-11(21(24)25)7-14(12)28-18/h5-7,19H,4,8H2,1-3H3
InChIKeyWUGWIGASTMCZCZ-UHFFFAOYSA-N
XLogP4.30
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2142928
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582
6-amino-1,3-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2429913
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 8916136
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047
ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2478246
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2475965
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 3432551) is ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WUGWIGASTMCZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-4-26-17(23)15-9(2)16(19-10(15)3)13(22)8-27-18-20-12-6-5-11(21(24)25)7-14(12)28-18/h5-7,19H,4,8H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3432551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).