[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate

C25H16N4O4S — CID 6260718

IUPAC[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2ccccc2c1/C=N\Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H16N4O4S/c30-24(17-7-5-8-18(14-17)29(31)32)33-22-13-12-16-6-1-2-9-19(16)20(22)15-26-28-25-27-21-10-3-4-11-23(21)34-25/h1-15H,(H,27,28)/b26-15-
InChIKeyCGIHJUFKQUDKFM-YSMPRRRNSA-N
MW468.49 g/mol
LogP6.02
Rot. Bonds6

About [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate

[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate (PubChem CID 6260718) has the molecular formula C25H16N4O4S and a molecular weight of 468.49 g/mol. Its IUPAC name is [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
PubChem CID6260718
Molecular FormulaC25H16N4O4S
Molecular Weight468.49 g/mol
Exact Mass468.09
IUPAC Name[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2ccccc2c1/C=N\Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H16N4O4S/c30-24(17-7-5-8-18(14-17)29(31)32)33-22-13-12-16-6-1-2-9-19(16)20(22)15-26-28-25-27-21-10-3-4-11-23(21)34-25/h1-15H,(H,27,28)/b26-15-
InChIKeyCGIHJUFKQUDKFM-YSMPRRRNSA-N
XLogP6.02
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 5138498
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate
CID 3507317
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6310139
N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 21370628
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 2424474

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate (CID 6260718) is [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate is O=C(Oc1ccc2ccccc2c1/C=N\Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate?
The InChIKey is CGIHJUFKQUDKFM-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H16N4O4S/c30-24(17-7-5-8-18(14-17)29(31)32)33-22-13-12-16-6-1-2-9-19(16)20(22)15-26-28-25-27-21-10-3-4-11-23(21)34-25/h1-15H,(H,27,28)/b26-15-.
What are the key properties of [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate?
[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate has a molecular weight of 468.49 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 6260718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).