ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate

C12H12ClN3O2S — CID 154842535

IUPACethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccnc(Cl)c2)s1
InChIInChI=1S/C12H12ClN3O2S/c1-2-18-11(17)9-7-16-12(19-9)15-6-8-3-4-14-10(13)5-8/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyUFDGXJNCVAYJKI-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate

ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 154842535) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID154842535
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Nameethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccnc(Cl)c2)s1
InChIInChI=1S/C12H12ClN3O2S/c1-2-18-11(17)9-7-16-12(19-9)15-6-8-3-4-14-10(13)5-8/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyUFDGXJNCVAYJKI-UHFFFAOYSA-N
XLogP2.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CID 163508236
ethyl 2-[(2-chloroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 83306355
ethyl 2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxylate
CID 143301188
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 155176323
ethyl 2-[(2-hydroxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 57394846
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196
ethyl 2-[(6-anilinopyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 141349333
ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate
CID 155254119
methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 86665086
ethyl 2-(3-chlorophenoxy)-1,3-thiazole-5-carboxylate
CID 59823678
ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 167878066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate (CID 154842535) is ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NCc2ccnc(Cl)c2)s1.
What is the InChIKey of ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is UFDGXJNCVAYJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-2-18-11(17)9-7-16-12(19-9)15-6-8-3-4-14-10(13)5-8/h3-5,7H,2,6H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate?
ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 297.77 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154842535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).