ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C14H15F2N3O2S — CID 166283050

IUPACethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3cnn(C(F)F)c3)nc21
InChIInChI=1S/C14H15F2N3O2S/c1-2-21-13(20)9-4-3-5-10-11(9)18-12(22-10)8-6-17-19(7-8)14(15)16/h6-7,9,14H,2-5H2,1H3
InChIKeyVCVDMAOLEUSIJR-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 166283050) has the molecular formula C14H15F2N3O2S and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID166283050
Molecular FormulaC14H15F2N3O2S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Nameethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3cnn(C(F)F)c3)nc21
InChIInChI=1S/C14H15F2N3O2S/c1-2-21-13(20)9-4-3-5-10-11(9)18-12(22-10)8-6-17-19(7-8)14(15)16/h6-7,9,14H,2-5H2,1H3
InChIKeyVCVDMAOLEUSIJR-UHFFFAOYSA-N
XLogP3.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 166283050) is ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(-c3cnn(C(F)F)c3)nc21.
What is the InChIKey of ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is VCVDMAOLEUSIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2S/c1-2-21-13(20)9-4-3-5-10-11(9)18-12(22-10)8-6-17-19(7-8)14(15)16/h6-7,9,14H,2-5H2,1H3.
What are the key properties of ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(difluoromethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 166283050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).