[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate

C18H15N3O2S — CID 110492662

IUPAC[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)C1CC1
InChIInChI=1S/C18H15N3O2S/c22-17(12-7-8-12)23-14-5-3-4-13(10-14)20-18-21-16(11-24-18)15-6-1-2-9-19-15/h1-6,9-12H,7-8H2,(H,20,21)
InChIKeyDPAUKAWKCZNOTQ-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.26
Rot. Bonds5

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate (PubChem CID 110492662) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
PubChem CID110492662
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)C1CC1
InChIInChI=1S/C18H15N3O2S/c22-17(12-7-8-12)23-14-5-3-4-13(10-14)20-18-21-16(11-24-18)15-6-1-2-9-19-15/h1-6,9-12H,7-8H2,(H,20,21)
InChIKeyDPAUKAWKCZNOTQ-UHFFFAOYSA-N
XLogP4.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] N-phenylcarbamate
CID 110492702
tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate
CID 110492783
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 110492802
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 1,3-benzodioxole-5-carboxylate
CID 110492710
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
CID 110492765
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
CID 110492775
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 110492773
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate
CID 110492771
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate
CID 110504056
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate?
The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate (CID 110492662) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate is O=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)C1CC1.
What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate?
The InChIKey is DPAUKAWKCZNOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-17(12-7-8-12)23-14-5-3-4-13(10-14)20-18-21-16(11-24-18)15-6-1-2-9-19-15/h1-6,9-12H,7-8H2,(H,20,21).
What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate?
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate has a molecular weight of 337.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 110492662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).