N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide

C15H11N5O5S — CID 6998819

IUPACN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
SMILESCn1/c(=N/NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C15H11N5O5S/c1-18-11-4-2-3-5-13(11)26-15(18)17-16-14(21)10-7-6-9(19(22)23)8-12(10)20(24)25/h2-8H,1H3,(H,16,21)/b17-15-
InChIKeyZDBMYTDIOWYZCM-ICFOKQHNSA-N
MW373.35 g/mol
LogP2.30
Rot. Bonds4

About N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide

N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide (PubChem CID 6998819) has the molecular formula C15H11N5O5S and a molecular weight of 373.35 g/mol. Its IUPAC name is N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
PubChem CID6998819
Molecular FormulaC15H11N5O5S
Molecular Weight373.35 g/mol
Exact Mass373.05
IUPAC NameN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
SMILESCn1/c(=N/NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C15H11N5O5S/c1-18-11-4-2-3-5-13(11)26-15(18)17-16-14(21)10-7-6-9(19(22)23)8-12(10)20(24)25/h2-8H,1H3,(H,16,21)/b17-15-
InChIKeyZDBMYTDIOWYZCM-ICFOKQHNSA-N
XLogP2.30
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
CID 7087730
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
1-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoquinoline-4-carboxamide
CID 55756003
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
CID 129431705
2,5-dimethoxy-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 16556778
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide
CID 76869184
2-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]quinoline-4-carboxamide
CID 18225855
4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide
CID 47118697
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 42989921
5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
CID 86769945

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide?
The IUPAC name of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide (CID 6998819) is N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide?
The canonical SMILES for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide is Cn1/c(=N/NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2ccccc21.
What is the InChIKey of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide?
The InChIKey is ZDBMYTDIOWYZCM-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H11N5O5S/c1-18-11-4-2-3-5-13(11)26-15(18)17-16-14(21)10-7-6-9(19(22)23)8-12(10)20(24)25/h2-8H,1H3,(H,16,21)/b17-15-.
What are the key properties of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide?
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide has a molecular weight of 373.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide is sourced from PubChem (CID 6998819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).