ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate

C10H9ClN2O2S — CID 676688

IUPACethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate
SMILESCCOC(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C10H9ClN2O2S/c1-2-15-10(14)13-9-12-8-6(11)4-3-5-7(8)16-9/h3-5H,2H2,1H3,(H,12,13,14)
InChIKeyJAJMABPYFWTQMW-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.52
Rot. Bonds2

About ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate

ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate (PubChem CID 676688) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate
PubChem CID676688
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Nameethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate
SMILESCCOC(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C10H9ClN2O2S/c1-2-15-10(14)13-9-12-8-6(11)4-3-5-7(8)16-9/h3-5H,2H2,1H3,(H,12,13,14)
InChIKeyJAJMABPYFWTQMW-UHFFFAOYSA-N
XLogP3.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate (CID 676688) is ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate is CCOC(=O)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is JAJMABPYFWTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c1-2-15-10(14)13-9-12-8-6(11)4-3-5-7(8)16-9/h3-5H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate?
ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 256.71 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chloro-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 676688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).