[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid

C18H19N3O2S — CID 67276718

IUPAC[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(-c2nc3ccccc3s2)cn1)C(=O)O
InChIInChI=1S/C18H19N3O2S/c1-18(2,3)21(17(22)23)11-13-9-8-12(10-19-13)16-20-14-6-4-5-7-15(14)24-16/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyONRMCYBGAAVCNC-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.64
Rot. Bonds3

About [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid

[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid (PubChem CID 67276718) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid
PubChem CID67276718
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(-c2nc3ccccc3s2)cn1)C(=O)O
InChIInChI=1S/C18H19N3O2S/c1-18(2,3)21(17(22)23)11-13-9-8-12(10-19-13)16-20-14-6-4-5-7-15(14)24-16/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyONRMCYBGAAVCNC-UHFFFAOYSA-N
XLogP4.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid (CID 67276718) is [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(-c2nc3ccccc3s2)cn1)C(=O)O.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid?
The InChIKey is ONRMCYBGAAVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-18(2,3)21(17(22)23)11-13-9-8-12(10-19-13)16-20-14-6-4-5-7-15(14)24-16/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid?
[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid has a molecular weight of 341.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 67276718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).