ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate

C23H24BrN3O4S — CID 59497273

IUPACethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCC[C@@H](CC(=O)OCC)n1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21
InChIInChI=1S/C23H24BrN3O4S/c1-3-7-16(12-20(28)31-4-2)27-19-9-6-5-8-18(19)26(23(27)30)13-14-10-15(24)11-17-21(14)32-22(29)25-17/h5-6,8-11,16H,3-4,7,12-13H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyNVRIIZCFBUSUOT-INIZCTEOSA-N
MW518.43 g/mol
LogP4.81
Rot. Bonds8

About ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate

ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (PubChem CID 59497273) has the molecular formula C23H24BrN3O4S and a molecular weight of 518.43 g/mol. Its IUPAC name is ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
PubChem CID59497273
Molecular FormulaC23H24BrN3O4S
Molecular Weight518.43 g/mol
Exact Mass517.07
IUPAC Nameethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
SMILESCCC[C@@H](CC(=O)OCC)n1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21
InChIInChI=1S/C23H24BrN3O4S/c1-3-7-16(12-20(28)31-4-2)27-19-9-6-5-8-18(19)26(23(27)30)13-14-10-15(24)11-17-21(14)32-22(29)25-17/h5-6,8-11,16H,3-4,7,12-13H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyNVRIIZCFBUSUOT-INIZCTEOSA-N
XLogP4.81
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 59497612
3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 59497531
3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methane;methyl 3-[3-[(5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate
CID 157425636
3-[3-[(6-chloro-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70275395
tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane
CID 158192953
3-[3-[(4-methyl-2,3-dihydro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70278791
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
CID 25126550
ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
CID 54172080
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
CID 70277464
ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
CID 82776970
3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 70279067
ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The IUPAC name of ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate (CID 59497273) is ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate.
What is the SMILES notation for ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The canonical SMILES for ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is CCC[C@@H](CC(=O)OCC)n1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21.
What is the InChIKey of ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
The InChIKey is NVRIIZCFBUSUOT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24BrN3O4S/c1-3-7-16(12-20(28)31-4-2)27-19-9-6-5-8-18(19)26(23(27)30)13-14-10-15(24)11-17-21(14)32-22(29)25-17/h5-6,8-11,16H,3-4,7,12-13H2,1-2H3,(H,25,29)/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate?
ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate has a molecular weight of 518.43 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-[(5-bromo-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate is sourced from PubChem (CID 59497273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).