[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate

C11H10N2O2S — CID 170173622

IUPAC[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate
SMILESNCc1ccc(OC(=O)c2cncs2)cc1
InChIInChI=1S/C11H10N2O2S/c12-5-8-1-3-9(4-2-8)15-11(14)10-6-13-7-16-10/h1-4,6-7H,5,12H2
InChIKeyCBFSOHQMDPQZAF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.82
Rot. Bonds3

About [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate

[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate (PubChem CID 170173622) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate
PubChem CID170173622
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate
SMILESNCc1ccc(OC(=O)c2cncs2)cc1
InChIInChI=1S/C11H10N2O2S/c12-5-8-1-3-9(4-2-8)15-11(14)10-6-13-7-16-10/h1-4,6-7H,5,12H2
InChIKeyCBFSOHQMDPQZAF-UHFFFAOYSA-N
XLogP1.82
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[4-(aminomethyl)phenyl] propanoate
CID 23063742
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
1,3-thiazole-5-carboxamide;hydrobromide
CID 164945589
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
CID 174578586
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate?
The IUPAC name of [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate (CID 170173622) is [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate?
The canonical SMILES for [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate is NCc1ccc(OC(=O)c2cncs2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate?
The InChIKey is CBFSOHQMDPQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-5-8-1-3-9(4-2-8)15-11(14)10-6-13-7-16-10/h1-4,6-7H,5,12H2.
What are the key properties of [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate?
[4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170173622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).