2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde

C17H14N4OS — CID 143017474

IUPAC2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde
SMILES[H]/N=C(\c1nc(C=O)c(-c2cccnc2)s1)c1cccc(C)c1N
InChIInChI=1S/C17H14N4OS/c1-10-4-2-6-12(14(10)18)15(19)17-21-13(9-22)16(23-17)11-5-3-7-20-8-11/h2-9,19H,18H2,1H3/b19-15-
InChIKeyRAQBNNMJXQPVNQ-CYVLTUHYSA-N
MW322.39 g/mol
LogP3.32
Rot. Bonds4

About 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde

2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde (PubChem CID 143017474) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde
PubChem CID143017474
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde
SMILES[H]/N=C(\c1nc(C=O)c(-c2cccnc2)s1)c1cccc(C)c1N
InChIInChI=1S/C17H14N4OS/c1-10-4-2-6-12(14(10)18)15(19)17-21-13(9-22)16(23-17)11-5-3-7-20-8-11/h2-9,19H,18H2,1H3/b19-15-
InChIKeyRAQBNNMJXQPVNQ-CYVLTUHYSA-N
XLogP3.32
TPSA92.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde 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 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde (CID 143017474) is 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde is [H]/N=C(\c1nc(C=O)c(-c2cccnc2)s1)c1cccc(C)c1N.
What is the InChIKey of 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde?
The InChIKey is RAQBNNMJXQPVNQ-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-10-4-2-6-12(14(10)18)15(19)17-21-13(9-22)16(23-17)11-5-3-7-20-8-11/h2-9,19H,18H2,1H3/b19-15-.
What are the key properties of 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde?
2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde has a molecular weight of 322.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 143017474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).