[3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate

C15H11NO3S — CID 91351161

IUPAC[3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1cccc(-c2cccc3scnc23)c1
InChIInChI=1S/C15H11NO3S/c17-15(18)19-8-10-3-1-4-11(7-10)12-5-2-6-13-14(12)16-9-20-13/h1-7,9H,8H2,(H,17,18)
InChIKeyOFALCPLMWZCMRR-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.16
Rot. Bonds3

About [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate

[3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate (PubChem CID 91351161) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate
PubChem CID91351161
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name[3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1cccc(-c2cccc3scnc23)c1
InChIInChI=1S/C15H11NO3S/c17-15(18)19-8-10-3-1-4-11(7-10)12-5-2-6-13-14(12)16-9-20-13/h1-7,9H,8H2,(H,17,18)
InChIKeyOFALCPLMWZCMRR-UHFFFAOYSA-N
XLogP4.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate?
The IUPAC name of [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate (CID 91351161) is [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate?
The canonical SMILES for [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate is O=C(O)OCc1cccc(-c2cccc3scnc23)c1.
What is the InChIKey of [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate?
The InChIKey is OFALCPLMWZCMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-15(18)19-8-10-3-1-4-11(7-10)12-5-2-6-13-14(12)16-9-20-13/h1-7,9H,8H2,(H,17,18).
What are the key properties of [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate?
[3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate has a molecular weight of 285.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-4-yl)phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 91351161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).