[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C18H15N3O5S3 — CID 2636732

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NCc2cccs2)n1
InChIInChI=1S/C18H15N3O5S3/c1-11-10-28-18(20-11)29-15-5-4-12(21(24)25)7-14(15)17(23)26-9-16(22)19-8-13-3-2-6-27-13/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyHMFVJOIWVNLTKF-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.05
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 2636732) has the molecular formula C18H15N3O5S3 and a molecular weight of 449.54 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID2636732
Molecular FormulaC18H15N3O5S3
Molecular Weight449.54 g/mol
Exact Mass449.02
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NCc2cccs2)n1
InChIInChI=1S/C18H15N3O5S3/c1-11-10-28-18(20-11)29-15-5-4-12(21(24)25)7-14(15)17(23)26-9-16(22)19-8-13-3-2-6-27-13/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyHMFVJOIWVNLTKF-UHFFFAOYSA-N
XLogP4.05
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637548
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16961974
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2078734
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637550
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42307025
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
ethyl 4-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 35974123
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2475579
(3-carbamoylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 55641862
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42970300

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 2636732) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NCc2cccs2)n1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is HMFVJOIWVNLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S3/c1-11-10-28-18(20-11)29-15-5-4-12(21(24)25)7-14(15)17(23)26-9-16(22)19-8-13-3-2-6-27-13/h2-7,10H,8-9H2,1H3,(H,19,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 449.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 2636732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).