ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C16H13ClN4O3S — CID 43941170

IUPACethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cnccn2)sc2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN4O3S/c1-2-24-14(22)9-21-12-4-3-10(17)7-13(12)25-16(21)20-15(23)11-8-18-5-6-19-11/h3-8H,2,9H2,1H3/b20-16-
InChIKeyHVOLAGICCVTNLP-SILNSSARSA-N
MW376.83 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941170) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43941170
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Nameethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cnccn2)sc2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN4O3S/c1-2-24-14(22)9-21-12-4-3-10(17)7-13(12)25-16(21)20-15(23)11-8-18-5-6-19-11/h3-8H,2,9H2,1H3/b20-16-
InChIKeyHVOLAGICCVTNLP-SILNSSARSA-N
XLogP2.45
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43980437
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524412
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940395
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 43941170) is ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cnccn2)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HVOLAGICCVTNLP-SILNSSARSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c1-2-24-14(22)9-21-12-4-3-10(17)7-13(12)25-16(21)20-15(23)11-8-18-5-6-19-11/h3-8H,2,9H2,1H3/b20-16-.
What are the key properties of ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 376.83 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).