2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde

C12H12ClN3O2S — CID 142577217

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde
SMILESCOc1ccnc(N(CC=O)Cc2cnc(Cl)s2)c1
InChIInChI=1S/C12H12ClN3O2S/c1-18-9-2-3-14-11(6-9)16(4-5-17)8-10-7-15-12(13)19-10/h2-3,5-7H,4,8H2,1H3
InChIKeyJWCZHCPYOBXURC-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.41
Rot. Bonds6

About 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde

2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde (PubChem CID 142577217) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde
PubChem CID142577217
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde
SMILESCOc1ccnc(N(CC=O)Cc2cnc(Cl)s2)c1
InChIInChI=1S/C12H12ClN3O2S/c1-18-9-2-3-14-11(6-9)16(4-5-17)8-10-7-15-12(13)19-10/h2-3,5-7H,4,8H2,1H3
InChIKeyJWCZHCPYOBXURC-UHFFFAOYSA-N
XLogP2.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde (CID 142577217) is 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde is COc1ccnc(N(CC=O)Cc2cnc(Cl)s2)c1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde?
The InChIKey is JWCZHCPYOBXURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-18-9-2-3-14-11(6-9)16(4-5-17)8-10-7-15-12(13)19-10/h2-3,5-7H,4,8H2,1H3.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde?
2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde has a molecular weight of 297.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methyl-(4-methoxy-2-pyridinyl)amino]acetaldehyde is sourced from PubChem (CID 142577217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).