[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C29H20N4O5S2 — CID 2424474

IUPAC[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N4O5S2/c34-27(21-12-8-20(9-13-21)18-39-29-31-25-6-1-2-7-26(25)40-29)32-30-17-19-10-14-24(15-11-19)38-28(35)22-4-3-5-23(16-22)33(36)37/h1-17H,18H2,(H,32,34)
InChIKeyDLOSYHUAIHSMDA-UHFFFAOYSA-N
MW568.64 g/mol
LogP6.48
Rot. Bonds9

About [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 2424474) has the molecular formula C29H20N4O5S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID2424474
Molecular FormulaC29H20N4O5S2
Molecular Weight568.64 g/mol
Exact Mass568.09
IUPAC Name[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H20N4O5S2/c34-27(21-12-8-20(9-13-21)18-39-29-31-25-6-1-2-7-26(25)40-29)32-30-17-19-10-14-24(15-11-19)38-28(35)22-4-3-5-23(16-22)33(36)37/h1-17H,18H2,(H,32,34)
InChIKeyDLOSYHUAIHSMDA-UHFFFAOYSA-N
XLogP6.48
TPSA123.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991308
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6872642
[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3791966
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46300959
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872767
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 2424474) is [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is O=C(NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is DLOSYHUAIHSMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O5S2/c34-27(21-12-8-20(9-13-21)18-39-29-31-25-6-1-2-7-26(25)40-29)32-30-17-19-10-14-24(15-11-19)38-28(35)22-4-3-5-23(16-22)33(36)37/h1-17H,18H2,(H,32,34).
What are the key properties of [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 568.64 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2424474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).