butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate

C24H20ClN3O6S — CID 137126982

IUPACbutyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1cc(NC(=O)Cn2c(O)c(C3=c4ccccc4=NC3=O)sc2=O)ccc1Cl
InChIInChI=1S/C24H20ClN3O6S/c1-2-3-10-34-23(32)15-11-13(8-9-16(15)25)26-18(29)12-28-22(31)20(35-24(28)33)19-14-6-4-5-7-17(14)27-21(19)30/h4-9,11,31H,2-3,10,12H2,1H3,(H,26,29)
InChIKeyRWNSNLCAOWPJPK-UHFFFAOYSA-N
MW513.96 g/mol
LogP2.22
Rot. Bonds8

About butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate

butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate (PubChem CID 137126982) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate
PubChem CID137126982
Molecular FormulaC24H20ClN3O6S
Molecular Weight513.96 g/mol
Exact Mass513.08
IUPAC Namebutyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1cc(NC(=O)Cn2c(O)c(C3=c4ccccc4=NC3=O)sc2=O)ccc1Cl
InChIInChI=1S/C24H20ClN3O6S/c1-2-3-10-34-23(32)15-11-13(8-9-16(15)25)26-18(29)12-28-22(31)20(35-24(28)33)19-14-6-4-5-7-17(14)27-21(19)30/h4-9,11,31H,2-3,10,12H2,1H3,(H,26,29)
InChIKeyRWNSNLCAOWPJPK-UHFFFAOYSA-N
XLogP2.22
TPSA127.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetamide
CID 137140854
propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
CID 137126992
butyl 2-chloro-5-[[2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126168553
butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126171250
butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163312
propyl 2-chloro-5-[[2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126175257
butyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126169387
butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126176140
propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163583
butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 126233451
propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126172305
propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 126188597

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate (CID 137126982) is butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)Cn2c(O)c(C3=c4ccccc4=NC3=O)sc2=O)ccc1Cl.
What is the InChIKey of butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate?
The InChIKey is RWNSNLCAOWPJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c1-2-3-10-34-23(32)15-11-13(8-9-16(15)25)26-18(29)12-28-22(31)20(35-24(28)33)19-14-6-4-5-7-17(14)27-21(19)30/h4-9,11,31H,2-3,10,12H2,1H3,(H,26,29).
What are the key properties of butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate?
butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate has a molecular weight of 513.96 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 137126982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).