methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C15H10BrFN2O3S2 — CID 4620097

IUPACmethyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(F)ccc21
InChIInChI=1S/C15H10BrFN2O3S2/c1-22-13(20)7-19-9-3-2-8(17)6-11(9)24-15(19)18-14(21)10-4-5-12(16)23-10/h2-6H,7H2,1H3/b18-15-
InChIKeyXKKVOKPMVOPATD-SDXDJHTJSA-N
MW429.29 g/mol
LogP3.58
Rot. Bonds3

About methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4620097) has the molecular formula C15H10BrFN2O3S2 and a molecular weight of 429.29 g/mol. Its IUPAC name is methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4620097
Molecular FormulaC15H10BrFN2O3S2
Molecular Weight429.29 g/mol
Exact Mass427.93
IUPAC Namemethyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(F)ccc21
InChIInChI=1S/C15H10BrFN2O3S2/c1-22-13(20)7-19-9-3-2-8(17)6-11(9)24-15(19)18-14(21)10-4-5-12(16)23-10/h2-6H,7H2,1H3/b18-15-
InChIKeyXKKVOKPMVOPATD-SDXDJHTJSA-N
XLogP3.58
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4620097) is methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XKKVOKPMVOPATD-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H10BrFN2O3S2/c1-22-13(20)7-19-9-3-2-8(17)6-11(9)24-15(19)18-14(21)10-4-5-12(16)23-10/h2-6H,7H2,1H3/b18-15-.
What are the key properties of methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 429.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4620097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).