(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate

C15H13BrN4O3S — CID 52958697

IUPAC(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate
SMILESCCN1C(=O)/C(=C(/SC2=NN=C(C)[NH2+]2)C(=O)[O-])c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN4O3S/c1-3-20-10-5-4-8(16)6-9(10)11(13(20)21)12(14(22)23)24-15-17-7(2)18-19-15/h4-6H,3H2,1-2H3,(H,22,23)(H,17,18,19)/b12-11+
InChIKeyMQGBPTCRFPGDEO-VAWYXSNFSA-N
MW409.27 g/mol
LogP0.28
Rot. Bonds3

About (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate

(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate (PubChem CID 52958697) has the molecular formula C15H13BrN4O3S and a molecular weight of 409.27 g/mol. Its IUPAC name is (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate
PubChem CID52958697
Molecular FormulaC15H13BrN4O3S
Molecular Weight409.27 g/mol
Exact Mass407.99
IUPAC Name(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate
SMILESCCN1C(=O)/C(=C(/SC2=NN=C(C)[NH2+]2)C(=O)[O-])c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN4O3S/c1-3-20-10-5-4-8(16)6-9(10)11(13(20)21)12(14(22)23)24-15-17-7(2)18-19-15/h4-6H,3H2,1-2H3,(H,22,23)(H,17,18,19)/b12-11+
InChIKeyMQGBPTCRFPGDEO-VAWYXSNFSA-N
XLogP0.28
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-5-bromo-1-ethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
CID 2204400
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CID 11724740
2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 1426006
5-bromo-1-(2-oxopentyl)indole-2,3-dione
CID 62041410
ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate
CID 70927898
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126152823
ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126146383
5-(5-bromo-2,3-dioxoindol-1-yl)pentanehydrazide
CID 63579731
3-(5-bromo-2,3-dioxoindol-1-yl)-N-ethylpropanamide
CID 62325001
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 3916382
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate?
The IUPAC name of (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate (CID 52958697) is (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate.
What is the SMILES notation for (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate?
The canonical SMILES for (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate is CCN1C(=O)/C(=C(/SC2=NN=C(C)[NH2+]2)C(=O)[O-])c2cc(Br)ccc21.
What is the InChIKey of (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate?
The InChIKey is MQGBPTCRFPGDEO-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H13BrN4O3S/c1-3-20-10-5-4-8(16)6-9(10)11(13(20)21)12(14(22)23)24-15-17-7(2)18-19-15/h4-6H,3H2,1-2H3,(H,22,23)(H,17,18,19)/b12-11+.
What are the key properties of (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate?
(2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate has a molecular weight of 409.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate is sourced from PubChem (CID 52958697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).