ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C18H17BrN2O4S2 — CID 3648697

IUPACethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2CCOC
InChIInChI=1S/C18H17BrN2O4S2/c1-3-25-17(23)11-4-5-12-14(10-11)27-18(21(12)8-9-24-2)20-16(22)13-6-7-15(19)26-13/h4-7,10H,3,8-9H2,1-2H3/b20-18-
InChIKeyITQUNAFMIDOXFI-ZZEZOPTASA-N
MW469.38 g/mol
LogP4.09
Rot. Bonds6

About ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3648697) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3648697
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC Nameethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2CCOC
InChIInChI=1S/C18H17BrN2O4S2/c1-3-25-17(23)11-4-5-12-14(10-11)27-18(21(12)8-9-24-2)20-16(22)13-6-7-15(19)26-13/h4-7,10H,3,8-9H2,1-2H3/b20-18-
InChIKeyITQUNAFMIDOXFI-ZZEZOPTASA-N
XLogP4.09
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
ethyl 2-(4-ethylsulfanylbenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 41005163
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943
ethyl 3-(2-methoxyethyl)-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 16880013
ethyl 3-(2-methoxyethyl)-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 25318454
ethyl 3-(2-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4113944
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4163435
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3648697) is ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2CCOC.
What is the InChIKey of ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is ITQUNAFMIDOXFI-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-3-25-17(23)11-4-5-12-14(10-11)27-18(21(12)8-9-24-2)20-16(22)13-6-7-15(19)26-13/h4-7,10H,3,8-9H2,1-2H3/b20-18-.
What are the key properties of ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3648697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).