2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate

C17H19N3O5S — CID 4081226

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1ncsc1CCOC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-12-16(26-11-18-12)4-7-25-17(21)13-2-3-14(15(10-13)20(22)23)19-5-8-24-9-6-19/h2-3,10-11H,4-9H2,1H3
InChIKeyRGPNKJQLSMOPIC-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.60
Rot. Bonds6

About 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate

2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4081226) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4081226
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1ncsc1CCOC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-12-16(26-11-18-12)4-7-25-17(21)13-2-3-14(15(10-13)20(22)23)19-5-8-24-9-6-19/h2-3,10-11H,4-9H2,1H3
InChIKeyRGPNKJQLSMOPIC-UHFFFAOYSA-N
XLogP2.60
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate (CID 4081226) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate is Cc1ncsc1CCOC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is RGPNKJQLSMOPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-16(26-11-18-12)4-7-25-17(21)13-2-3-14(15(10-13)20(22)23)19-5-8-24-9-6-19/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 377.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4081226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).