1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate

C14H9ClN2O2S — CID 8804286

IUPAC1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cc(Cl)ccn1
InChIInChI=1S/C14H9ClN2O2S/c15-9-5-6-16-11(7-9)14(18)19-8-13-17-10-3-1-2-4-12(10)20-13/h1-7H,8H2
InChIKeyCLRVIXDPGFFYPA-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.70
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate

1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate (PubChem CID 8804286) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
PubChem CID8804286
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cc(Cl)ccn1
InChIInChI=1S/C14H9ClN2O2S/c15-9-5-6-16-11(7-9)14(18)19-8-13-17-10-3-1-2-4-12(10)20-13/h1-7H,8H2
InChIKeyCLRVIXDPGFFYPA-UHFFFAOYSA-N
XLogP3.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2624494
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CID 2369518
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
CID 2484851
(2-chlorophenyl)methyl 4-chloropyridine-2-carboxylate
CID 60630389
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
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CID 40766094

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate (CID 8804286) is 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1cc(Cl)ccn1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate?
The InChIKey is CLRVIXDPGFFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-9-5-6-16-11(7-9)14(18)19-8-13-17-10-3-1-2-4-12(10)20-13/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate has a molecular weight of 304.76 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8804286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).