4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide

C19H19N3O4S2 — CID 21137057

IUPAC4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C(=O)NCC(=O)c3ccsc3)nc12
InChIInChI=1S/C19H19N3O4S2/c1-25-15-3-2-13(22-5-7-26-8-6-22)17-16(15)21-19(28-17)18(24)20-10-14(23)12-4-9-27-11-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,24)
InChIKeyNNMNZPDEPNKPIX-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.82
Rot. Bonds6

About 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide

4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 21137057) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID21137057
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C(=O)NCC(=O)c3ccsc3)nc12
InChIInChI=1S/C19H19N3O4S2/c1-25-15-3-2-13(22-5-7-26-8-6-22)17-16(15)21-19(28-17)18(24)20-10-14(23)12-4-9-27-11-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,24)
InChIKeyNNMNZPDEPNKPIX-UHFFFAOYSA-N
XLogP2.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide (CID 21137057) is 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide is COc1ccc(N2CCOCC2)c2sc(C(=O)NCC(=O)c3ccsc3)nc12.
What is the InChIKey of 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is NNMNZPDEPNKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-25-15-3-2-13(22-5-7-26-8-6-22)17-16(15)21-19(28-17)18(24)20-10-14(23)12-4-9-27-11-12/h2-4,9,11H,5-8,10H2,1H3,(H,20,24).
What are the key properties of 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 21137057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).