ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate

C14H11N3O4S — CID 68754952

IUPACethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3[nH]cc([N+](=O)[O-])c3c2)s1
InChIInChI=1S/C14H11N3O4S/c1-2-21-14(18)12-7-16-13(22-12)8-3-4-10-9(5-8)11(6-15-10)17(19)20/h3-7,15H,2H2,1H3
InChIKeyVCJNPIOKKRYHJD-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate (PubChem CID 68754952) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
PubChem CID68754952
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Nameethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3[nH]cc([N+](=O)[O-])c3c2)s1
InChIInChI=1S/C14H11N3O4S/c1-2-21-14(18)12-7-16-13(22-12)8-3-4-10-9(5-8)11(6-15-10)17(19)20/h3-7,15H,2H2,1H3
InChIKeyVCJNPIOKKRYHJD-UHFFFAOYSA-N
XLogP3.38
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
CID 91155266
ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753427
2-(3-nitro-1H-indol-5-yl)pyridine-4-carboxylic acid
CID 67107336
ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753087
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 68753632
amino 2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 66826514
(3-nitro-1H-indol-5-yl)methyl carbamate
CID 175473187
ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate
CID 51347664
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate (CID 68754952) is ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc3[nH]cc([N+](=O)[O-])c3c2)s1.
What is the InChIKey of ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is VCJNPIOKKRYHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-2-21-14(18)12-7-16-13(22-12)8-3-4-10-9(5-8)11(6-15-10)17(19)20/h3-7,15H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68754952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).