tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate

C19H33N3O5SSn — CID 139239847

IUPACtributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)CCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H7N3O5S.3C4H9.Sn/c11-4(1-2-6(12)13)9-7-8-3-5(16-7)10(14)15;3*1-3-4-2;/h3H,1-2H2,(H,12,13)(H,8,9,11);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyOZRIHXMNZXQRHD-UHFFFAOYSA-M
MW534.27 g/mol
LogP5.66
Rot. Bonds15

About tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate

tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 139239847) has the molecular formula C19H33N3O5SSn and a molecular weight of 534.27 g/mol. Its IUPAC name is tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate
PubChem CID139239847
Molecular FormulaC19H33N3O5SSn
Molecular Weight534.27 g/mol
Exact Mass535.12
IUPAC Nametributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)CCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H7N3O5S.3C4H9.Sn/c11-4(1-2-6(12)13)9-7-8-3-5(16-7)10(14)15;3*1-3-4-2;/h3H,1-2H2,(H,12,13)(H,8,9,11);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyOZRIHXMNZXQRHD-UHFFFAOYSA-M
XLogP5.66
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 55.66
H-Bond Donors ≤ 51
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

ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 175095293
(2R)-2-ethyl-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 7260906
[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
CID 167361453
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361920
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2973288
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
2-(2-acetamido-1,3-thiazol-4-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 22678801

Frequently Asked Questions

What is the IUPAC name of tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate (CID 139239847) is tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate is CCCC[Sn](CCCC)(CCCC)OC(=O)CCC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is OZRIHXMNZXQRHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N3O5S.3C4H9.Sn/c11-4(1-2-6(12)13)9-7-8-3-5(16-7)10(14)15;3*1-3-4-2;/h3H,1-2H2,(H,12,13)(H,8,9,11);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate?
tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 534.27 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 139239847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).