3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one

C27H22N4O4S — CID 3389135

IUPAC3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one
SMILESCCc1ccc(/N=c2\sc(C3=c4cc([N+](=O)[O-])ccc4=NC3=O)c(O)n2-c2ccc(CC)cc2)cc1
InChIInChI=1S/C27H22N4O4S/c1-3-16-5-9-18(10-6-16)28-27-30(19-11-7-17(4-2)8-12-19)26(33)24(36-27)23-21-15-20(31(34)35)13-14-22(21)29-25(23)32/h5-15,33H,3-4H2,1-2H3/b28-27-
InChIKeyJJEFKRJMCVHBOI-DQSJHHFOSA-N
MW498.56 g/mol
LogP3.87
Rot. Bonds6

About 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one

3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one (PubChem CID 3389135) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one.

Molecular Properties

Compound Name3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one
PubChem CID3389135
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one
SMILESCCc1ccc(/N=c2\sc(C3=c4cc([N+](=O)[O-])ccc4=NC3=O)c(O)n2-c2ccc(CC)cc2)cc1
InChIInChI=1S/C27H22N4O4S/c1-3-16-5-9-18(10-6-16)28-27-30(19-11-7-17(4-2)8-12-19)26(33)24(36-27)23-21-15-20(31(34)35)13-14-22(21)29-25(23)32/h5-15,33H,3-4H2,1-2H3/b28-27-
InChIKeyJJEFKRJMCVHBOI-DQSJHHFOSA-N
XLogP3.87
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one with MolForge

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Related Compounds

3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
CID 4695429
methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135597795
3-[[3-ethyl-5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-ylidene]amino]benzoic acid
CID 135711610
5-fluoro-3-[(2E)-4-hydroxy-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazol-5-yl]indol-2-one
CID 135711578
N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135582185
methyl 2-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135597759
5-bromo-3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]indol-2-one
CID 5117911
5-bromo-3-[2-[(2-chloro-3-pyridinyl)imino]-4-hydroxy-3-phenyl-1,3-thiazol-5-yl]indol-2-one
CID 135711499
3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
CID 1271404
3-(2-amino-5-hydroxy-3-methylimidazol-4-yl)-5-nitroindol-2-one
CID 3707999
3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 4142112
N-[4-hydroxy-5-(2-oxoindol-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-nitrobenzenesulfonamide
CID 2257612

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one?
The IUPAC name of 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one (CID 3389135) is 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one.
What is the SMILES notation for 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one?
The canonical SMILES for 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one is CCc1ccc(/N=c2\sc(C3=c4cc([N+](=O)[O-])ccc4=NC3=O)c(O)n2-c2ccc(CC)cc2)cc1.
What is the InChIKey of 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one?
The InChIKey is JJEFKRJMCVHBOI-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-3-16-5-9-18(10-6-16)28-27-30(19-11-7-17(4-2)8-12-19)26(33)24(36-27)23-21-15-20(31(34)35)13-14-22(21)29-25(23)32/h5-15,33H,3-4H2,1-2H3/b28-27-.
What are the key properties of 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one?
3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one has a molecular weight of 498.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-one is sourced from PubChem (CID 3389135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).