1,3-benzothiazol-6-yl hydrogen carbonate

C8H5NO3S — CID 91502581

IUPAC1,3-benzothiazol-6-yl hydrogen carbonate
SMILESO=C(O)Oc1ccc2ncsc2c1
InChIInChI=1S/C8H5NO3S/c10-8(11)12-5-1-2-6-7(3-5)13-4-9-6/h1-4H,(H,10,11)
InChIKeyMKLQWTQQCUGHHW-UHFFFAOYSA-N
MW195.20 g/mol
LogP2.35
Rot. Bonds1

About 1,3-benzothiazol-6-yl hydrogen carbonate

1,3-benzothiazol-6-yl hydrogen carbonate (PubChem CID 91502581) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl hydrogen carbonate.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl hydrogen carbonate
PubChem CID91502581
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name1,3-benzothiazol-6-yl hydrogen carbonate
SMILESO=C(O)Oc1ccc2ncsc2c1
InChIInChI=1S/C8H5NO3S/c10-8(11)12-5-1-2-6-7(3-5)13-4-9-6/h1-4H,(H,10,11)
InChIKeyMKLQWTQQCUGHHW-UHFFFAOYSA-N
XLogP2.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-6-yloxy)propanoic acid
CID 82189785
2-(1,3-benzothiazol-6-yloxy)butanoic acid
CID 82189783
1-(1,3-benzothiazol-6-yloxy)propan-2-ol
CID 82189802
6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride
CID 175462374
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
CID 174507502
6-methoxy-1,3-benzothiazole;toluene
CID 70544898
1,3-benzothiazol-6-yloxy-tert-butyl-dimethylsilane
CID 141398892
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
6-(4-methoxyphenyl)-1,3-benzothiazole
CID 91124365
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate
CID 68546683

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl hydrogen carbonate?
The IUPAC name of 1,3-benzothiazol-6-yl hydrogen carbonate (CID 91502581) is 1,3-benzothiazol-6-yl hydrogen carbonate.
What is the SMILES notation for 1,3-benzothiazol-6-yl hydrogen carbonate?
The canonical SMILES for 1,3-benzothiazol-6-yl hydrogen carbonate is O=C(O)Oc1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl hydrogen carbonate?
The InChIKey is MKLQWTQQCUGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-8(11)12-5-1-2-6-7(3-5)13-4-9-6/h1-4H,(H,10,11).
What are the key properties of 1,3-benzothiazol-6-yl hydrogen carbonate?
1,3-benzothiazol-6-yl hydrogen carbonate has a molecular weight of 195.20 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl hydrogen carbonate is sourced from PubChem (CID 91502581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).