(2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H17N5O3S — CID 155560979

IUPAC(2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCC1S/C(=N\N=C\c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C20H17N5O3S/c1-2-17-19(26)23-20(29-17)24-21-11-15-14-5-3-4-6-16(14)22-18(15)12-7-9-13(10-8-12)25(27)28/h3-11,17,22H,2H2,1H3,(H,23,24,26)/b21-11+
InChIKeyKLEUBAPJNMSHHT-SRZZPIQSSA-N
MW407.46 g/mol
LogP4.07
Rot. Bonds5

About (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 155560979) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID155560979
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name(2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCC1S/C(=N\N=C\c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C20H17N5O3S/c1-2-17-19(26)23-20(29-17)24-21-11-15-14-5-3-4-6-16(14)22-18(15)12-7-9-13(10-8-12)25(27)28/h3-11,17,22H,2H2,1H3,(H,23,24,26)/b21-11+
InChIKeyKLEUBAPJNMSHHT-SRZZPIQSSA-N
XLogP4.07
TPSA112.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711976
(2E,5S)-2-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135750886
(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734155
(2Z)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851288
(2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734157
N-(4-fluorophenyl)-2-[(2E)-4-oxo-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135707105
5-ethyl-2-(naphthalen-1-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135447174
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135554894
5-[(2-methylphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135485158
(2E,5R)-5-[(4-ethylphenyl)methyl]-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135974438
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-nitrophenyl)acetamide
CID 135489616
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 155560979) is (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCC1S/C(=N\N=C\c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O.
What is the InChIKey of (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is KLEUBAPJNMSHHT-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-2-17-19(26)23-20(29-17)24-21-11-15-14-5-3-4-6-16(14)22-18(15)12-7-9-13(10-8-12)25(27)28/h3-11,17,22H,2H2,1H3,(H,23,24,26)/b21-11+.
What are the key properties of (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-ethyl-2-[(E)-[2-(4-nitrophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155560979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).