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

C18H10N4O5S2 — CID 135582185

IUPACN-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
SMILESO=C1N=c2ccc([N+](=O)[O-])cc2=C1c1sc(=S)n(NC(=O)c2ccccc2)c1O
InChIInChI=1S/C18H10N4O5S2/c23-15(9-4-2-1-3-5-9)20-21-17(25)14(29-18(21)28)13-11-8-10(22(26)27)6-7-12(11)19-16(13)24/h1-8,25H,(H,20,23)
InChIKeyHAIZMASFJUZKAV-UHFFFAOYSA-N
MW426.44 g/mol
LogP1.64
Rot. Bonds4

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

N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (PubChem CID 135582185) has the molecular formula C18H10N4O5S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
PubChem CID135582185
Molecular FormulaC18H10N4O5S2
Molecular Weight426.44 g/mol
Exact Mass426.01
IUPAC NameN-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
SMILESO=C1N=c2ccc([N+](=O)[O-])cc2=C1c1sc(=S)n(NC(=O)c2ccccc2)c1O
InChIInChI=1S/C18H10N4O5S2/c23-15(9-4-2-1-3-5-9)20-21-17(25)14(29-18(21)28)13-11-8-10(22(26)27)6-7-12(11)19-16(13)24/h1-8,25H,(H,20,23)
InChIKeyHAIZMASFJUZKAV-UHFFFAOYSA-N
XLogP1.64
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135597759
methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135597795
3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one
CID 1373179
4-chloro-N-[4-hydroxy-5-(7-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135597815
3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
CID 1271404
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
CID 135421016
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
3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
CID 3707999
methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 4142278
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The IUPAC name of N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (CID 135582185) is N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.
What is the SMILES notation for N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The canonical SMILES for N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is O=C1N=c2ccc([N+](=O)[O-])cc2=C1c1sc(=S)n(NC(=O)c2ccccc2)c1O.
What is the InChIKey of N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The InChIKey is HAIZMASFJUZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O5S2/c23-15(9-4-2-1-3-5-9)20-21-17(25)14(29-18(21)28)13-11-8-10(22(26)27)6-7-12(11)19-16(13)24/h1-8,25H,(H,20,23).
What are the key properties of N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide has a molecular weight of 426.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is sourced from PubChem (CID 135582185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).