N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

C20H18N4O5S3 — CID 16852068

IUPACN-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCN2S(=O)(=O)c2cccs2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H18N4O5S3/c1-2-10-22-16-13-14(24(26)27)8-9-17(16)31-20(22)21-19(25)15-6-3-4-11-23(15)32(28,29)18-7-5-12-30-18/h1,5,7-9,12-13,15H,3-4,6,10-11H2/b21-20-
InChIKeyDGMHTFKXDHUNHI-MRCUWXFGSA-N
MW490.59 g/mol
LogP2.98
Rot. Bonds5

About N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (PubChem CID 16852068) has the molecular formula C20H18N4O5S3 and a molecular weight of 490.59 g/mol. Its IUPAC name is N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
PubChem CID16852068
Molecular FormulaC20H18N4O5S3
Molecular Weight490.59 g/mol
Exact Mass490.04
IUPAC NameN-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCN2S(=O)(=O)c2cccs2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H18N4O5S3/c1-2-10-22-16-13-14(24(26)27)8-9-17(16)31-20(22)21-19(25)15-6-3-4-11-23(15)32(28,29)18-7-5-12-30-18/h1,5,7-9,12-13,15H,3-4,6,10-11H2/b21-20-
InChIKeyDGMHTFKXDHUNHI-MRCUWXFGSA-N
XLogP2.98
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
CID 16851881
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 16852031
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302014
ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852062
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852020

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The IUPAC name of N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (CID 16852068) is N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is C#CCn1/c(=N/C(=O)C2CCCCN2S(=O)(=O)c2cccs2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The InChIKey is DGMHTFKXDHUNHI-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N4O5S3/c1-2-10-22-16-13-14(24(26)27)8-9-17(16)31-20(22)21-19(25)15-6-3-4-11-23(15)32(28,29)18-7-5-12-30-18/h1,5,7-9,12-13,15H,3-4,6,10-11H2/b21-20-.
What are the key properties of N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 16852068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).