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

C16H13N5O4S — CID 135333988

IUPACethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2c(N3CCc4cc([N+](=O)[O-])ccc43)ncnc2s1
InChIInChI=1S/C16H13N5O4S/c1-2-25-16(22)15-19-12-13(17-8-18-14(12)26-15)20-6-5-9-7-10(21(23)24)3-4-11(9)20/h3-4,7-8H,2,5-6H2,1H3
InChIKeyTWMZCRJRAHKAFM-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.87
Rot. Bonds4

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

ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate (PubChem CID 135333988) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
PubChem CID135333988
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Nameethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2c(N3CCc4cc([N+](=O)[O-])ccc43)ncnc2s1
InChIInChI=1S/C16H13N5O4S/c1-2-25-16(22)15-19-12-13(17-8-18-14(12)26-15)20-6-5-9-7-10(21(23)24)3-4-11(9)20/h3-4,7-8H,2,5-6H2,1H3
InChIKeyTWMZCRJRAHKAFM-UHFFFAOYSA-N
XLogP2.87
TPSA111.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate (CID 135333988) is ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2c(N3CCc4cc([N+](=O)[O-])ccc43)ncnc2s1.
What is the InChIKey of ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
The InChIKey is TWMZCRJRAHKAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-2-25-16(22)15-19-12-13(17-8-18-14(12)26-15)20-6-5-9-7-10(21(23)24)3-4-11(9)20/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate has a molecular weight of 371.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-nitro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 135333988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).