1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione

C13H9N3O4S — CID 5219612

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione
SMILESCc1nc(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)cs1
InChIInChI=1S/C13H9N3O4S/c1-7-14-8(6-21-7)5-15-11-3-2-9(16(19)20)4-10(11)12(17)13(15)18/h2-4,6H,5H2,1H3
InChIKeyUOWNAPDOSLPEAS-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.09
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione (PubChem CID 5219612) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione
PubChem CID5219612
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione
SMILESCc1nc(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)cs1
InChIInChI=1S/C13H9N3O4S/c1-7-14-8(6-21-7)5-15-11-3-2-9(16(19)20)4-10(11)12(17)13(15)18/h2-4,6H,5H2,1H3
InChIKeyUOWNAPDOSLPEAS-UHFFFAOYSA-N
XLogP2.09
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione with MolForge

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Related Compounds

LOR-NOR-c954e7ad-1
CID 5211997
1-(2-(4-Methyl-5-thiazolyl)ethyl)-1H-indole-2,3-dione
CID 2057138
2-[[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione
CID 16610718
6-Fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 28782840
6-Fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
CID 28782856
5-Fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 28782860
5-Fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
CID 28782872
4-[(6-Fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664472
4-[(5-Fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664477
N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55732626
2-[[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione
CID 60239005
5-Fluoro-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 61227933

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione (CID 5219612) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione is Cc1nc(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)cs1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione?
The InChIKey is UOWNAPDOSLPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-7-14-8(6-21-7)5-15-11-3-2-9(16(19)20)4-10(11)12(17)13(15)18/h2-4,6H,5H2,1H3.
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione has a molecular weight of 303.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione is sourced from PubChem (CID 5219612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).