N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C16H12N4O5S — CID 4058561

IUPACN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCc1cccc2s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n(C)c12
InChIInChI=1S/C16H12N4O5S/c1-9-4-3-5-13-14(9)18(2)16(26-13)17-15(21)10-6-11(19(22)23)8-12(7-10)20(24)25/h3-8H,1-2H3/b17-16-
InChIKeyWVJPPSMUGMRXBY-MSUUIHNZSA-N
MW372.36 g/mol
LogP3.11
Rot. Bonds3

About N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 4058561) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID4058561
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC NameN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCc1cccc2s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n(C)c12
InChIInChI=1S/C16H12N4O5S/c1-9-4-3-5-13-14(9)18(2)16(26-13)17-15(21)10-6-11(19(22)23)8-12(7-10)20(24)25/h3-8H,1-2H3/b17-16-
InChIKeyWVJPPSMUGMRXBY-MSUUIHNZSA-N
XLogP3.11
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 41202167
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5224044
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 5225520
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152717
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953844
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044066

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 4058561) is N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is Cc1cccc2s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n(C)c12.
What is the InChIKey of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is WVJPPSMUGMRXBY-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-9-4-3-5-13-14(9)18(2)16(26-13)17-15(21)10-6-11(19(22)23)8-12(7-10)20(24)25/h3-8H,1-2H3/b17-16-.
What are the key properties of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 372.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 4058561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).