N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide

C19H19N3O3S2 — CID 41125933

IUPACN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C19H19N3O3S2/c1-12-10-13(2)17-16(11-12)21(8-9-26-3)19(27-17)20-18(23)14-4-6-15(7-5-14)22(24)25/h4-7,10-11H,8-9H2,1-3H3/b20-19-
InChIKeySPCDDLWHDYGUHY-VXPUYCOJSA-N
MW401.51 g/mol
LogP4.33
Rot. Bonds5

About N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 41125933) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
PubChem CID41125933
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C19H19N3O3S2/c1-12-10-13(2)17-16(11-12)21(8-9-26-3)19(27-17)20-18(23)14-4-6-15(7-5-14)22(24)25/h4-7,10-11H,8-9H2,1-3H3/b20-19-
InChIKeySPCDDLWHDYGUHY-VXPUYCOJSA-N
XLogP4.33
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.33
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

4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125930
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
CID 41125937
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 41125981
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 30680554
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555
4-cyano-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136763
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
CID 41126001
2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125276
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 40699984

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (CID 41125933) is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is CSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is SPCDDLWHDYGUHY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12-10-13(2)17-16(11-12)21(8-9-26-3)19(27-17)20-18(23)14-4-6-15(7-5-14)22(24)25/h4-7,10-11H,8-9H2,1-3H3/b20-19-.
What are the key properties of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 401.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 41125933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).