[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate

C14H13N3O3S — CID 10968681

IUPAC[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIInChI=1S/C14H13N3O3S/c1-9(2)8-11(18)20-10-4-3-5-15-12(10)13(19)17-14-16-6-7-21-14/h3-8H,1-2H3,(H,16,17,19)
InChIKeyHXMWBPFAEQPIPD-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.66
Rot. Bonds4

About [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate

[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate (PubChem CID 10968681) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate
PubChem CID10968681
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIInChI=1S/C14H13N3O3S/c1-9(2)8-11(18)20-10-4-3-5-15-12(10)13(19)17-14-16-6-7-21-14/h3-8H,1-2H3,(H,16,17,19)
InChIKeyHXMWBPFAEQPIPD-UHFFFAOYSA-N
XLogP2.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate (CID 10968681) is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1.
What is the InChIKey of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate?
The InChIKey is HXMWBPFAEQPIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9(2)8-11(18)20-10-4-3-5-15-12(10)13(19)17-14-16-6-7-21-14/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate?
[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate has a molecular weight of 303.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 3-methylbut-2-enoate is sourced from PubChem (CID 10968681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).