2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide

C20H21N3O3S2 — CID 41125276

IUPAC2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCSCCn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N3O3S2/c1-13-4-5-15(14(2)10-13)11-19(24)21-20-22(8-9-27-3)17-7-6-16(23(25)26)12-18(17)28-20/h4-7,10,12H,8-9,11H2,1-3H3/b21-20-
InChIKeyMIPKWCKLNQFDNR-MRCUWXFGSA-N
MW415.54 g/mol
LogP4.26
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide

2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41125276) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41125276
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCSCCn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N3O3S2/c1-13-4-5-15(14(2)10-13)11-19(24)21-20-22(8-9-27-3)17-7-6-16(23(25)26)12-18(17)28-20/h4-7,10,12H,8-9,11H2,1-3H3/b21-20-
InChIKeyMIPKWCKLNQFDNR-MRCUWXFGSA-N
XLogP4.26
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
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

2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
2-(2,4-dimethylphenyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 40697869
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
CID 42522910
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41125821
2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125261
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1,2-oxazole-5-carboxamide
CID 41180126
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 40699984
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342764
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (CID 41125276) is 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is CSCCn1/c(=N/C(=O)Cc2ccc(C)cc2C)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is MIPKWCKLNQFDNR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-13-4-5-15(14(2)10-13)11-19(24)21-20-22(8-9-27-3)17-7-6-16(23(25)26)12-18(17)28-20/h4-7,10,12H,8-9,11H2,1-3H3/b21-20-.
What are the key properties of 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 415.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41125276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).