4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

C16H14N4O3S — CID 7892459

IUPAC4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3S/c1-17-11-8-7-10(9-13(11)20(22)23)15(21)18-16-19(2)12-5-3-4-6-14(12)24-16/h3-9,17H,1-2H3/b18-16-
InChIKeyOJWAHMAEHCCJML-VLGSPTGOSA-N
MW342.38 g/mol
LogP2.93
Rot. Bonds3

About 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 7892459) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID7892459
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3S/c1-17-11-8-7-10(9-13(11)20(22)23)15(21)18-16-19(2)12-5-3-4-6-14(12)24-16/h3-9,17H,1-2H3/b18-16-
InChIKeyOJWAHMAEHCCJML-VLGSPTGOSA-N
XLogP2.93
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide
CID 26901317
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea
CID 23988346
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41235704
methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate
CID 55771449
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
(2S)-2-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 8895524
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185
N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7942563
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 7892459) is 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is CNc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is OJWAHMAEHCCJML-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-17-11-8-7-10(9-13(11)20(22)23)15(21)18-16-19(2)12-5-3-4-6-14(12)24-16/h3-9,17H,1-2H3/b18-16-.
What are the key properties of 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 342.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 7892459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).