ethyl 5-chloro-1,3-benzothiazole-2-carboxylate

C10H8ClNO2S — CID 63357893

IUPACethyl 5-chloro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClNO2S/c1-2-14-10(13)9-12-7-5-6(11)3-4-8(7)15-9/h3-5H,2H2,1H3
InChIKeyKPTUAFHCIKMODW-UHFFFAOYSA-N
MW241.70 g/mol
LogP3.13
Rot. Bonds2

About ethyl 5-chloro-1,3-benzothiazole-2-carboxylate

ethyl 5-chloro-1,3-benzothiazole-2-carboxylate (PubChem CID 63357893) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is ethyl 5-chloro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1,3-benzothiazole-2-carboxylate
PubChem CID63357893
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Nameethyl 5-chloro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClNO2S/c1-2-14-10(13)9-12-7-5-6(11)3-4-8(7)15-9/h3-5H,2H2,1H3
InChIKeyKPTUAFHCIKMODW-UHFFFAOYSA-N
XLogP3.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-1,3-benzothiazole-2-carboxylate (CID 63357893) is ethyl 5-chloro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of ethyl 5-chloro-1,3-benzothiazole-2-carboxylate?
The InChIKey is KPTUAFHCIKMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-2-14-10(13)9-12-7-5-6(11)3-4-8(7)15-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-chloro-1,3-benzothiazole-2-carboxylate?
ethyl 5-chloro-1,3-benzothiazole-2-carboxylate has a molecular weight of 241.70 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 63357893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).