N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide

C14H9N5O5S — CID 167771264

IUPACN'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ncsc2c1
InChIInChI=1S/C14H9N5O5S/c20-14(8-1-3-11-13(5-8)25-7-15-11)17-16-10-4-2-9(18(21)22)6-12(10)19(23)24/h1-7,16H,(H,17,20)
InChIKeyBKABRYCDUFBIFX-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.87
Rot. Bonds5

About N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide

N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide (PubChem CID 167771264) has the molecular formula C14H9N5O5S and a molecular weight of 359.32 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide.

Molecular Properties

Compound NameN'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide
PubChem CID167771264
Molecular FormulaC14H9N5O5S
Molecular Weight359.32 g/mol
Exact Mass359.03
IUPAC NameN'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ncsc2c1
InChIInChI=1S/C14H9N5O5S/c20-14(8-1-3-11-13(5-8)25-7-15-11)17-16-10-4-2-9(18(21)22)6-12(10)19(23)24/h1-7,16H,(H,17,20)
InChIKeyBKABRYCDUFBIFX-UHFFFAOYSA-N
XLogP2.87
TPSA140.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
N-(2,4-dinitrophenyl)-1,3-thiazole-4-carboxamide
CID 63047836
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 177330820
[2-(2,4-dinitrophenyl)hydrazinyl]phosphonic acid
CID 23421481
N'-(2,4-dinitrophenyl)-2-phenylquinoline-4-carbohydrazide
CID 3403486
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4137122
4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 112840855
6-chloro-N-(2,4-dinitrophenyl)pyridine-3-carboxamide
CID 22668935

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide?
The IUPAC name of N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide (CID 167771264) is N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide.
What is the SMILES notation for N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide?
The canonical SMILES for N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ncsc2c1.
What is the InChIKey of N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide?
The InChIKey is BKABRYCDUFBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O5S/c20-14(8-1-3-11-13(5-8)25-7-15-11)17-16-10-4-2-9(18(21)22)6-12(10)19(23)24/h1-7,16H,(H,17,20).
What are the key properties of N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide?
N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide has a molecular weight of 359.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide is sourced from PubChem (CID 167771264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).