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

C15H11N3O3S — CID 8696411

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIInChI=1S/C15H11N3O3S/c1-17-12-4-2-3-5-13(12)22-15(17)16-14(19)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3/b16-15-
InChIKeyBCCMEYACPJDHTD-NXVVXOECSA-N
MW313.34 g/mol
LogP2.89
Rot. Bonds2

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

N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (PubChem CID 8696411) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
PubChem CID8696411
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIInChI=1S/C15H11N3O3S/c1-17-12-4-2-3-5-13(12)22-15(17)16-14(19)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3/b16-15-
InChIKeyBCCMEYACPJDHTD-NXVVXOECSA-N
XLogP2.89
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7892459
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide
CID 26901317
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (CID 8696411) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The InChIKey is BCCMEYACPJDHTD-NXVVXOECSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-17-12-4-2-3-5-13(12)22-15(17)16-14(19)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3/b16-15-.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide has a molecular weight of 313.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is sourced from PubChem (CID 8696411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).