(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate

C19H21N3O4S2 — CID 69291365

IUPAC(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate
SMILESCOc1ccc(N2CCOCC2)c2sc(OC(=O)NCCc3ccsc3)nc12
InChIInChI=1S/C19H21N3O4S2/c1-24-15-3-2-14(22-7-9-25-10-8-22)17-16(15)21-19(28-17)26-18(23)20-6-4-13-5-11-27-12-13/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,23)
InChIKeyCBVGGUQBZITQDM-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.53
Rot. Bonds6

About (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate

(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate (PubChem CID 69291365) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate.

Molecular Properties

Compound Name(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate
PubChem CID69291365
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate
SMILESCOc1ccc(N2CCOCC2)c2sc(OC(=O)NCCc3ccsc3)nc12
InChIInChI=1S/C19H21N3O4S2/c1-24-15-3-2-14(22-7-9-25-10-8-22)17-16(15)21-19(28-17)26-18(23)20-6-4-13-5-11-27-12-13/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,23)
InChIKeyCBVGGUQBZITQDM-UHFFFAOYSA-N
XLogP3.53
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.53
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-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate?
The IUPAC name of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate (CID 69291365) is (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate.
What is the SMILES notation for (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate?
The canonical SMILES for (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate is COc1ccc(N2CCOCC2)c2sc(OC(=O)NCCc3ccsc3)nc12.
What is the InChIKey of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate?
The InChIKey is CBVGGUQBZITQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-24-15-3-2-14(22-7-9-25-10-8-22)17-16(15)21-19(28-17)26-18(23)20-6-4-13-5-11-27-12-13/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,23).
What are the key properties of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate?
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate has a molecular weight of 419.53 g/mol, XLogP of 3.53, 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-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate is sourced from PubChem (CID 69291365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).