ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate

C18H16BrN3O5S2 — CID 137127644

IUPACethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C18H16BrN3O5S2/c1-2-27-13(24)8-20-12(23)5-6-22-17(26)15(29-18(22)28)14-10-7-9(19)3-4-11(10)21-16(14)25/h3-4,7,26H,2,5-6,8H2,1H3,(H,20,23)
InChIKeyMIMIREHQKMRSNG-UHFFFAOYSA-N
MW498.38 g/mol
LogP1.18
Rot. Bonds7

About ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate

ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate (PubChem CID 137127644) has the molecular formula C18H16BrN3O5S2 and a molecular weight of 498.38 g/mol. Its IUPAC name is ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate
PubChem CID137127644
Molecular FormulaC18H16BrN3O5S2
Molecular Weight498.38 g/mol
Exact Mass496.97
IUPAC Nameethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C18H16BrN3O5S2/c1-2-27-13(24)8-20-12(23)5-6-22-17(26)15(29-18(22)28)14-10-7-9(19)3-4-11(10)21-16(14)25/h3-4,7,26H,2,5-6,8H2,1H3,(H,20,23)
InChIKeyMIMIREHQKMRSNG-UHFFFAOYSA-N
XLogP1.18
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
CID 137068011
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786
methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597773
methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 4142278
5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135778616
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135603047
2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 3476992
5-bromo-3-[3-(4-butylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 4515408
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-chlorobenzamide
CID 1254909
6-bromo-3-[3-(4-ethoxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 1388338
5-bromo-3-[2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 135711511
3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal
CID 169445189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate (CID 137127644) is ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate?
The InChIKey is MIMIREHQKMRSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5S2/c1-2-27-13(24)8-20-12(23)5-6-22-17(26)15(29-18(22)28)14-10-7-9(19)3-4-11(10)21-16(14)25/h3-4,7,26H,2,5-6,8H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate?
ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate has a molecular weight of 498.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetate is sourced from PubChem (CID 137127644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).