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

C16H13N3O6S2 — CID 135597795

IUPACmethyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
SMILESCOC(=O)CCCn1c(O)c(C2=c3cc([N+](=O)[O-])ccc3=NC2=O)sc1=S
InChIInChI=1S/C16H13N3O6S2/c1-25-11(20)3-2-6-18-15(22)13(27-16(18)26)12-9-7-8(19(23)24)4-5-10(9)17-14(12)21/h4-5,7,22H,2-3,6H2,1H3
InChIKeyYDDDWTWMEVAPRS-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.20
Rot. Bonds6

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

methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate (PubChem CID 135597795) has the molecular formula C16H13N3O6S2 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
PubChem CID135597795
Molecular FormulaC16H13N3O6S2
Molecular Weight407.43 g/mol
Exact Mass407.02
IUPAC Namemethyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
SMILESCOC(=O)CCCn1c(O)c(C2=c3cc([N+](=O)[O-])ccc3=NC2=O)sc1=S
InChIInChI=1S/C16H13N3O6S2/c1-25-11(20)3-2-6-18-15(22)13(27-16(18)26)12-9-7-8(19(23)24)4-5-10(9)17-14(12)21/h4-5,7,22H,2-3,6H2,1H3
InChIKeyYDDDWTWMEVAPRS-UHFFFAOYSA-N
XLogP1.20
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.20
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

methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
CID 135827423
methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597773
3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
CID 4695429
methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135597759
N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135582185
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135603047
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
CID 1360153
3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one
CID 3389135
5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188
methyl 4-(5-nitro-2-oxo-1-pyridinyl)butanoate
CID 43378346
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
CID 4515349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
The IUPAC name of methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate (CID 135597795) is methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
The canonical SMILES for methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate is COC(=O)CCCn1c(O)c(C2=c3cc([N+](=O)[O-])ccc3=NC2=O)sc1=S.
What is the InChIKey of methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
The InChIKey is YDDDWTWMEVAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S2/c1-25-11(20)3-2-6-18-15(22)13(27-16(18)26)12-9-7-8(19(23)24)4-5-10(9)17-14(12)21/h4-5,7,22H,2-3,6H2,1H3.
What are the key properties of methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate has a molecular weight of 407.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate is sourced from PubChem (CID 135597795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).