ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C17H17BrN4O3S — CID 16952397

IUPACethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(Br)ccc21
InChIInChI=1S/C17H17BrN4O3S/c1-4-25-15(23)9-22-13-6-5-11(18)8-14(13)26-17(22)19-16(24)12-7-10(2)21(3)20-12/h5-8H,4,9H2,1-3H3/b19-17-
InChIKeyOSFINVCHOFKUMT-ZPHPHTNESA-N
MW437.32 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16952397) has the molecular formula C17H17BrN4O3S and a molecular weight of 437.32 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16952397
Molecular FormulaC17H17BrN4O3S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Nameethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(Br)ccc21
InChIInChI=1S/C17H17BrN4O3S/c1-4-25-15(23)9-22-13-6-5-11(18)8-14(13)26-17(22)19-16(24)12-7-10(2)21(3)20-12/h5-8H,4,9H2,1-3H3/b19-17-
InChIKeyOSFINVCHOFKUMT-ZPHPHTNESA-N
XLogP2.81
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16952449
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16952470
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16952404
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342877
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952488
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952446
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16952397) is ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OSFINVCHOFKUMT-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17BrN4O3S/c1-4-25-15(23)9-22-13-6-5-11(18)8-14(13)26-17(22)19-16(24)12-7-10(2)21(3)20-12/h5-8H,4,9H2,1-3H3/b19-17-.
What are the key properties of ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 437.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16952397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).