1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate

C12H12N2O2S — CID 174490144

IUPAC1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate
SMILESCC(OC=O)c1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C12H12N2O2S/c1-8(16-7-15)12-14-11(6-17-12)9-2-4-10(13)5-3-9/h2-8H,13H2,1H3
InChIKeyCXORFLZYGCJRAG-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate

1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate (PubChem CID 174490144) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate
PubChem CID174490144
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate
SMILESCC(OC=O)c1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C12H12N2O2S/c1-8(16-7-15)12-14-11(6-17-12)9-2-4-10(13)5-3-9/h2-8H,13H2,1H3
InChIKeyCXORFLZYGCJRAG-UHFFFAOYSA-N
XLogP2.63
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate?
The IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate (CID 174490144) is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate.
What is the SMILES notation for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate?
The canonical SMILES for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate is CC(OC=O)c1nc(-c2ccc(N)cc2)cs1.
What is the InChIKey of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate?
The InChIKey is CXORFLZYGCJRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(16-7-15)12-14-11(6-17-12)9-2-4-10(13)5-3-9/h2-8H,13H2,1H3.
What are the key properties of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate?
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate has a molecular weight of 248.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl formate is sourced from PubChem (CID 174490144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).