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

C18H23N3O3S — CID 177310331

IUPACethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3ccn(C4CCCCO4)n3)nc21
InChIInChI=1S/C18H23N3O3S/c1-2-23-18(22)12-6-5-7-14-16(12)19-17(25-14)13-9-10-21(20-13)15-8-3-4-11-24-15/h9-10,12,15H,2-8,11H2,1H3
InChIKeyAMWAXMNSHLVGHX-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.69
Rot. Bonds4

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

ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 177310331) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID177310331
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3ccn(C4CCCCO4)n3)nc21
InChIInChI=1S/C18H23N3O3S/c1-2-23-18(22)12-6-5-7-14-16(12)19-17(25-14)13-9-10-21(20-13)15-8-3-4-11-24-15/h9-10,12,15H,2-8,11H2,1H3
InChIKeyAMWAXMNSHLVGHX-UHFFFAOYSA-N
XLogP3.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 177310331) is ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(-c3ccn(C4CCCCO4)n3)nc21.
What is the InChIKey of ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is AMWAXMNSHLVGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-23-18(22)12-6-5-7-14-16(12)19-17(25-14)13-9-10-21(20-13)15-8-3-4-11-24-15/h9-10,12,15H,2-8,11H2,1H3.
What are the key properties of ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 177310331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).