N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C19H20N4O6S3 — CID 16851132

IUPACN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2cccs2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H20N4O6S3/c1-29-10-9-21-15-12-13(23(25)26)6-7-16(15)31-19(21)20-18(24)14-4-2-8-22(14)32(27,28)17-5-3-11-30-17/h3,5-7,11-12,14H,2,4,8-10H2,1H3/b20-19-
InChIKeyLBUPYPKRYGCKLP-VXPUYCOJSA-N
MW496.59 g/mol
LogP2.60
Rot. Bonds7

About N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 16851132) has the molecular formula C19H20N4O6S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID16851132
Molecular FormulaC19H20N4O6S3
Molecular Weight496.59 g/mol
Exact Mass496.05
IUPAC NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2cccs2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H20N4O6S3/c1-29-10-9-21-15-12-13(23(25)26)6-7-16(15)31-19(21)20-18(24)14-4-2-8-22(14)32(27,28)17-5-3-11-30-17/h3,5-7,11-12,14H,2,4,8-10H2,1H3/b20-19-
InChIKeyLBUPYPKRYGCKLP-VXPUYCOJSA-N
XLogP2.60
TPSA124.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16852068
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16851162
ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
(E)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 16851050
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
CID 16851881
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523227
(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397946
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924542

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 16851132) is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is COCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2cccs2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is LBUPYPKRYGCKLP-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N4O6S3/c1-29-10-9-21-15-12-13(23(25)26)6-7-16(15)31-19(21)20-18(24)14-4-2-8-22(14)32(27,28)17-5-3-11-30-17/h3,5-7,11-12,14H,2,4,8-10H2,1H3/b20-19-.
What are the key properties of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16851132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).