ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C18H18N4O3S — CID 43980437

IUPACethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cnccn2)sc2cc(C)c(C)cc21
InChIInChI=1S/C18H18N4O3S/c1-4-25-16(23)10-22-14-7-11(2)12(3)8-15(14)26-18(22)21-17(24)13-9-19-5-6-20-13/h5-9H,4,10H2,1-3H3/b21-18-
InChIKeyMRZKINARNVCGDM-UZYVYHOESA-N
MW370.43 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980437) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43980437
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Nameethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cnccn2)sc2cc(C)c(C)cc21
InChIInChI=1S/C18H18N4O3S/c1-4-25-16(23)10-22-14-7-11(2)12(3)8-15(14)26-18(22)21-17(24)13-9-19-5-6-20-13/h5-9H,4,10H2,1-3H3/b21-18-
InChIKeyMRZKINARNVCGDM-UZYVYHOESA-N
XLogP2.41
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941170
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 2-[2-(3-methoxybenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697718
ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980424
ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980021
ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7525017
ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102509
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
CID 43945996
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16952470
ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980241
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
ethyl 2-[2-[2-(4-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980252

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 43980437) is ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cnccn2)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MRZKINARNVCGDM-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-4-25-16(23)10-22-14-7-11(2)12(3)8-15(14)26-18(22)21-17(24)13-9-19-5-6-20-13/h5-9H,4,10H2,1-3H3/b21-18-.
What are the key properties of ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).