N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C22H24N4O5S2 — CID 16850875

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H24N4O5S2/c1-3-24-19-14-17(26(28)29)9-12-20(19)32-22(24)23-21(27)16-7-10-18(11-8-16)33(30,31)25-13-5-4-6-15(25)2/h7-12,14-15H,3-6,13H2,1-2H3/b23-22-
InChIKeyQTRHCJWFHMLPAC-FCQUAONHSA-N
MW488.59 g/mol
LogP3.94
Rot. Bonds5

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 16850875) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID16850875
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H24N4O5S2/c1-3-24-19-14-17(26(28)29)9-12-20(19)32-22(24)23-21(27)16-7-10-18(11-8-16)33(30,31)25-13-5-4-6-15(25)2/h7-12,14-15H,3-6,13H2,1-2H3/b23-22-
InChIKeyQTRHCJWFHMLPAC-FCQUAONHSA-N
XLogP3.94
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.94
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-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850684
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 3523549
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4150142
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 5206397
ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983739
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 16850912
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931
methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4570452

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 16850875) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is QTRHCJWFHMLPAC-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-3-24-19-14-17(26(28)29)9-12-20(19)32-22(24)23-21(27)16-7-10-18(11-8-16)33(30,31)25-13-5-4-6-15(25)2/h7-12,14-15H,3-6,13H2,1-2H3/b23-22-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 488.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 16850875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).