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

C16H11BrCl2N2O3S2 — CID 4078636

IUPACethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C16H11BrCl2N2O3S2/c1-2-24-13(22)7-21-10-4-3-8(17)5-11(10)25-16(21)20-15(23)9-6-12(18)26-14(9)19/h3-6H,2,7H2,1H3/b20-16-
InChIKeyUBLICEMPOLBOHI-SILNSSARSA-N
MW494.22 g/mol
LogP5.14
Rot. Bonds4

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

ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4078636) has the molecular formula C16H11BrCl2N2O3S2 and a molecular weight of 494.22 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4078636
Molecular FormulaC16H11BrCl2N2O3S2
Molecular Weight494.22 g/mol
Exact Mass491.88
IUPAC Nameethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C16H11BrCl2N2O3S2/c1-2-24-13(22)7-21-10-4-3-8(17)5-11(10)25-16(21)20-15(23)9-6-12(18)26-14(9)19/h3-6H,2,7H2,1H3/b20-16-
InChIKeyUBLICEMPOLBOHI-SILNSSARSA-N
XLogP5.14
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4078636) is ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UBLICEMPOLBOHI-SILNSSARSA-N. The full InChI is InChI=1S/C16H11BrCl2N2O3S2/c1-2-24-13(22)7-21-10-4-3-8(17)5-11(10)25-16(21)20-15(23)9-6-12(18)26-14(9)19/h3-6H,2,7H2,1H3/b20-16-.
What are the key properties of ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 494.22 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4078636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).