7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid

C14H9N5O4S — CID 135390445

IUPAC7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(N3CCc4cc([N+](=O)[O-])ccc43)ncnc2s1
InChIInChI=1S/C14H9N5O4S/c20-14(21)13-17-10-11(15-6-16-12(10)24-13)18-4-3-7-5-8(19(22)23)1-2-9(7)18/h1-2,5-6H,3-4H2,(H,20,21)
InChIKeyCITAHJDTNLJKEP-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.39
Rot. Bonds3

About 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid

7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid (PubChem CID 135390445) has the molecular formula C14H9N5O4S and a molecular weight of 343.32 g/mol. Its IUPAC name is 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid
PubChem CID135390445
Molecular FormulaC14H9N5O4S
Molecular Weight343.32 g/mol
Exact Mass343.04
IUPAC Name7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(N3CCc4cc([N+](=O)[O-])ccc43)ncnc2s1
InChIInChI=1S/C14H9N5O4S/c20-14(21)13-17-10-11(15-6-16-12(10)24-13)18-4-3-7-5-8(19(22)23)1-2-9(7)18/h1-2,5-6H,3-4H2,(H,20,21)
InChIKeyCITAHJDTNLJKEP-UHFFFAOYSA-N
XLogP2.39
TPSA122.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid (CID 135390445) is 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2c(N3CCc4cc([N+](=O)[O-])ccc43)ncnc2s1.
What is the InChIKey of 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is CITAHJDTNLJKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4S/c20-14(21)13-17-10-11(15-6-16-12(10)24-13)18-4-3-7-5-8(19(22)23)1-2-9(7)18/h1-2,5-6H,3-4H2,(H,20,21).
What are the key properties of 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid?
7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 343.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 135390445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).