methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate

C20H13N3O6S2 — CID 135597759

IUPACmethyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)n1c(O)c(C2=c3cc([N+](=O)[O-])ccc3=NC2=O)sc1=S
InChIInChI=1S/C20H13N3O6S2/c1-29-19(26)15(10-5-3-2-4-6-10)22-18(25)16(31-20(22)30)14-12-9-11(23(27)28)7-8-13(12)21-17(14)24/h2-9,15,25H,1H3
InChIKeyGTBHJMKYNVTYJW-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate

methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate (PubChem CID 135597759) has the molecular formula C20H13N3O6S2 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
PubChem CID135597759
Molecular FormulaC20H13N3O6S2
Molecular Weight455.47 g/mol
Exact Mass455.02
IUPAC Namemethyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)n1c(O)c(C2=c3cc([N+](=O)[O-])ccc3=NC2=O)sc1=S
InChIInChI=1S/C20H13N3O6S2/c1-29-19(26)15(10-5-3-2-4-6-10)22-18(25)16(31-20(22)30)14-12-9-11(23(27)28)7-8-13(12)21-17(14)24/h2-9,15,25H,1H3
InChIKeyGTBHJMKYNVTYJW-UHFFFAOYSA-N
XLogP2.01
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135582185
methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135597795
3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
CID 4695429
3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
CID 3707999
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)-2-phenylacetate
CID 84570450
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
2-benzhydryl-5-nitrobenzotriazole
CID 15644416
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
CID 4515349
methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080243
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate (CID 135597759) is methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)n1c(O)c(C2=c3cc([N+](=O)[O-])ccc3=NC2=O)sc1=S.
What is the InChIKey of methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
The InChIKey is GTBHJMKYNVTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6S2/c1-29-19(26)15(10-5-3-2-4-6-10)22-18(25)16(31-20(22)30)14-12-9-11(23(27)28)7-8-13(12)21-17(14)24/h2-9,15,25H,1H3.
What are the key properties of methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate has a molecular weight of 455.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate is sourced from PubChem (CID 135597759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).