2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid

C13H9N3O4S — CID 141230790

IUPAC2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c2[nH]c(-c3nc(C(=O)O)cs3)cc2c1
InChIInChI=1S/C13H9N3O4S/c1-6-2-7-4-8(12-15-9(5-21-12)13(17)18)14-11(7)10(3-6)16(19)20/h2-5,14H,1H3,(H,17,18)
InChIKeyVPMOWOGWYKFTRY-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.21
Rot. Bonds3

About 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid

2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 141230790) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID141230790
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c2[nH]c(-c3nc(C(=O)O)cs3)cc2c1
InChIInChI=1S/C13H9N3O4S/c1-6-2-7-4-8(12-15-9(5-21-12)13(17)18)14-11(7)10(3-6)16(19)20/h2-5,14H,1H3,(H,17,18)
InChIKeyVPMOWOGWYKFTRY-UHFFFAOYSA-N
XLogP3.21
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 82670099
2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374706
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
CID 174581681
2-(2-methylthiophen-3-yl)-1,3-thiazole-4-carboxylic acid
CID 130581375
5-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969
ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
CID 68635494
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid (CID 141230790) is 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid is Cc1cc([N+](=O)[O-])c2[nH]c(-c3nc(C(=O)O)cs3)cc2c1.
What is the InChIKey of 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VPMOWOGWYKFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-6-2-7-4-8(12-15-9(5-21-12)13(17)18)14-11(7)10(3-6)16(19)20/h2-5,14H,1H3,(H,17,18).
What are the key properties of 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid?
2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 141230790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).