[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate

C16H13N3O2S — CID 972788

IUPAC[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIInChI=1S/C16H13N3O2S/c1-11(20)21-14-6-4-12(5-7-14)15-10-22-16(19-15)18-13-3-2-8-17-9-13/h2-10H,1H3,(H,18,19)
InChIKeyDRIFCVKOULTTDV-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.87
Rot. Bonds4

About [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate

[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 972788) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID972788
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIInChI=1S/C16H13N3O2S/c1-11(20)21-14-6-4-12(5-7-14)15-10-22-16(19-15)18-13-3-2-8-17-9-13/h2-10H,1H3,(H,18,19)
InChIKeyDRIFCVKOULTTDV-UHFFFAOYSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.87
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

4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyridin-2-amine
CID 786894
2-(3-Methoxyphenyl)-N-[4-(Pyridin-4-Yl)-1,3-Thiazol-2-Yl]acetamide
CID 4803142
(2-Methoxy-phenyl)-(4-pyridin-3-yl-thiazol-2-yl)-amine
CID 704576
4-[2-(4-Methyl-pyridin-2-ylamino)-thiazol-4-yl]-phenol
CID 972804
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine
CID 1092442
3-(Benzyloxy)-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine
CID 16660015
3-(Benzyloxy)-5-Methyl-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine
CID 59225669
(4-Ethoxy-phenyl)-(4-pyridin-3-yl-thiazol-2-yl)-amine
CID 869831
[4-(4-Methoxy-phenyl)-thiazol-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 973153
Acetic acid 4-[2-(6-methyl-pyridin-2-ylamino)-thiazol-4-yl]-phenyl ester
CID 1092437
2-(2-methylphenoxy)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 8123738

Frequently Asked Questions

What is the IUPAC name of [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate (CID 972788) is [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1.
What is the InChIKey of [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is DRIFCVKOULTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11(20)21-14-6-4-12(5-7-14)15-10-22-16(19-15)18-13-3-2-8-17-9-13/h2-10H,1H3,(H,18,19).
What are the key properties of [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate has a molecular weight of 311.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 972788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).