ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate

C19H17N5O4S — CID 6534008

IUPACethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1
InChIInChI=1S/C19H17N5O4S/c1-2-28-18(25)17(23-22-14-10-6-7-11-16(14)24(26)27)15-12-29-19(21-15)20-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3,(H,20,21)/b23-17+
InChIKeyUXFFJBKIDMSYSC-HAVVHWLPSA-N
MW411.44 g/mol
LogP4.17
Rot. Bonds8

About ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate

ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate (PubChem CID 6534008) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate
PubChem CID6534008
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Nameethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1
InChIInChI=1S/C19H17N5O4S/c1-2-28-18(25)17(23-22-14-10-6-7-11-16(14)24(26)27)15-12-29-19(21-15)20-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3,(H,20,21)/b23-17+
InChIKeyUXFFJBKIDMSYSC-HAVVHWLPSA-N
XLogP4.17
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

ethyl (2E)-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 7661905
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
CID 162787788
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874
2-(2-anilino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl chloride
CID 142637273
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 54364903
ethyl 2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 54124335
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate (CID 6534008) is ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1.
What is the InChIKey of ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is UXFFJBKIDMSYSC-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-2-28-18(25)17(23-22-14-10-6-7-11-16(14)24(26)27)15-12-29-19(21-15)20-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3,(H,20,21)/b23-17+.
What are the key properties of ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate?
ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 411.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(2-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 6534008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).