3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione

C21H16N4O5S — CID 151167630

IUPAC3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione
SMILESCCN1C(=Cc2c(NN=Cc3cc([N+](=O)[O-])ccc3O)c(=O)c2=O)Sc2ccccc21
InChIInChI=1S/C21H16N4O5S/c1-2-24-15-5-3-4-6-17(15)31-18(24)10-14-19(21(28)20(14)27)23-22-11-12-9-13(25(29)30)7-8-16(12)26/h3-11,23,26H,2H2,1H3
InChIKeyNBPHMRNATBGVEA-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.27
Rot. Bonds6

About 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione

3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione (PubChem CID 151167630) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione
PubChem CID151167630
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione
SMILESCCN1C(=Cc2c(NN=Cc3cc([N+](=O)[O-])ccc3O)c(=O)c2=O)Sc2ccccc21
InChIInChI=1S/C21H16N4O5S/c1-2-24-15-5-3-4-6-17(15)31-18(24)10-14-19(21(28)20(14)27)23-22-11-12-9-13(25(29)30)7-8-16(12)26/h3-11,23,26H,2H2,1H3
InChIKeyNBPHMRNATBGVEA-UHFFFAOYSA-N
XLogP3.27
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

4-nitro-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135514277
4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 135625932
4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4646161
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-nitroguanidine
CID 135444892
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
4-nitro-2-[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 135642191
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 135775232

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione (CID 151167630) is 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione is CCN1C(=Cc2c(NN=Cc3cc([N+](=O)[O-])ccc3O)c(=O)c2=O)Sc2ccccc21.
What is the InChIKey of 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione?
The InChIKey is NBPHMRNATBGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-2-24-15-5-3-4-6-17(15)31-18(24)10-14-19(21(28)20(14)27)23-22-11-12-9-13(25(29)30)7-8-16(12)26/h3-11,23,26H,2H2,1H3.
What are the key properties of 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione?
3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione has a molecular weight of 436.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 151167630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).