[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate

C14H14N4O3S — CID 66768513

IUPAC[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2sc(-c3c(N)n[nH]c3C)nc2c1
InChIInChI=1S/C14H14N4O3S/c1-3-20-14(19)21-8-4-5-10-9(6-8)16-13(22-10)11-7(2)17-18-12(11)15/h4-6H,3H2,1-2H3,(H3,15,17,18)
InChIKeyKKVJUNOQPSJHRQ-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.11
Rot. Bonds3

About [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate

[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate (PubChem CID 66768513) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate
PubChem CID66768513
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2sc(-c3c(N)n[nH]c3C)nc2c1
InChIInChI=1S/C14H14N4O3S/c1-3-20-14(19)21-8-4-5-10-9(6-8)16-13(22-10)11-7(2)17-18-12(11)15/h4-6H,3H2,1-2H3,(H3,15,17,18)
InChIKeyKKVJUNOQPSJHRQ-UHFFFAOYSA-N
XLogP3.11
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate?
The IUPAC name of [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate (CID 66768513) is [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate.
What is the SMILES notation for [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate?
The canonical SMILES for [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate is CCOC(=O)Oc1ccc2sc(-c3c(N)n[nH]c3C)nc2c1.
What is the InChIKey of [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate?
The InChIKey is KKVJUNOQPSJHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-3-20-14(19)21-8-4-5-10-9(6-8)16-13(22-10)11-7(2)17-18-12(11)15/h4-6H,3H2,1-2H3,(H3,15,17,18).
What are the key properties of [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate?
[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate has a molecular weight of 318.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate is sourced from PubChem (CID 66768513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).