(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate

C21H20N4O5S — CID 23734568

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O5S/c26-20(30-13-17-14-31-21(23-17)22-16-4-2-1-3-5-16)15-6-7-18(19(12-15)25(27)28)24-8-10-29-11-9-24/h1-7,12,14H,8-11,13H2,(H,22,23)
InChIKeyMUQPEJCOCZJQEX-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.99
Rot. Bonds7

About (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate

(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 23734568) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID23734568
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1csc(Nc2ccccc2)n1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O5S/c26-20(30-13-17-14-31-21(23-17)22-16-4-2-1-3-5-16)15-6-7-18(19(12-15)25(27)28)24-8-10-29-11-9-24/h1-7,12,14H,8-11,13H2,(H,22,23)
InChIKeyMUQPEJCOCZJQEX-UHFFFAOYSA-N
XLogP3.99
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.99
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

(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23849526
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164
4-morpholin-4-yl-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5214969
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5024017
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55491145

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 23734568) is (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is O=C(OCc1csc(Nc2ccccc2)n1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is MUQPEJCOCZJQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c26-20(30-13-17-14-31-21(23-17)22-16-4-2-1-3-5-16)15-6-7-18(19(12-15)25(27)28)24-8-10-29-11-9-24/h1-7,12,14H,8-11,13H2,(H,22,23).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 440.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 23734568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).