ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

C20H16BrClN2O3S — CID 4078632

IUPACethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C20H16BrClN2O3S/c1-2-27-19(26)12-24-16-9-8-14(21)11-17(16)28-20(24)23-18(25)10-7-13-5-3-4-6-15(13)22/h3-11H,2,12H2,1H3/b10-7?,23-20-
InChIKeyGFZDDEMRPRRWTP-SWLMDAQNSA-N
MW479.78 g/mol
LogP4.82
Rot. Bonds5

About ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 4078632) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID4078632
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC Nameethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C20H16BrClN2O3S/c1-2-27-19(26)12-24-16-9-8-14(21)11-17(16)28-20(24)23-18(25)10-7-13-5-3-4-6-15(13)22/h3-11H,2,12H2,1H3/b10-7?,23-20-
InChIKeyGFZDDEMRPRRWTP-SWLMDAQNSA-N
XLogP4.82
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.78
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40903168
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 3293378
ethyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3351022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (CID 4078632) is ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GFZDDEMRPRRWTP-SWLMDAQNSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-2-27-19(26)12-24-16-9-8-14(21)11-17(16)28-20(24)23-18(25)10-7-13-5-3-4-6-15(13)22/h3-11H,2,12H2,1H3/b10-7?,23-20-.
What are the key properties of ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 479.78 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4078632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).