ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate

C18H14BrClN2O3S — CID 3497142

IUPACethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H14BrClN2O3S/c1-2-25-16(23)10-22-14-7-6-13(20)9-15(14)26-18(22)21-17(24)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b21-18-
InChIKeyQARVZEMJIZKJGC-UZYVYHOESA-N
MW453.75 g/mol
LogP4.42
Rot. Bonds4

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

ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate (PubChem CID 3497142) has the molecular formula C18H14BrClN2O3S and a molecular weight of 453.75 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
PubChem CID3497142
Molecular FormulaC18H14BrClN2O3S
Molecular Weight453.75 g/mol
Exact Mass451.96
IUPAC Nameethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H14BrClN2O3S/c1-2-25-16(23)10-22-14-7-6-13(20)9-15(14)26-18(22)21-17(24)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b21-18-
InChIKeyQARVZEMJIZKJGC-UZYVYHOESA-N
XLogP4.42
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970
ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16821966
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940395
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941170
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate (CID 3497142) is ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QARVZEMJIZKJGC-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14BrClN2O3S/c1-2-25-16(23)10-22-14-7-6-13(20)9-15(14)26-18(22)21-17(24)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b21-18-.
What are the key properties of ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 453.75 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3497142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).