2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H15N3O5S — CID 46897561

IUPAC2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCn1cc([N+](=O)[O-])c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C16H15N3O5S/c1-9-14(16(20)21)25-15(17-9)10-3-4-12-11(7-10)13(19(22)23)8-18(12)5-6-24-2/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
InChIKeyUDTOXZRBVJWWEG-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.33
Rot. Bonds6

About 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897561) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897561
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCn1cc([N+](=O)[O-])c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C16H15N3O5S/c1-9-14(16(20)21)25-15(17-9)10-3-4-12-11(7-10)13(19(22)23)8-18(12)5-6-24-2/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
InChIKeyUDTOXZRBVJWWEG-UHFFFAOYSA-N
XLogP3.33
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897561) is 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is COCCn1cc([N+](=O)[O-])c2cc(-c3nc(C)c(C(=O)O)s3)ccc21.
What is the InChIKey of 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UDTOXZRBVJWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-14(16(20)21)25-15(17-9)10-3-4-12-11(7-10)13(19(22)23)8-18(12)5-6-24-2/h3-4,7-8H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).