2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate

C15H18ClN3O3S — CID 108740850

IUPAC2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(CN3CCOCC3)cc2s1)OCCCl
InChIInChI=1S/C15H18ClN3O3S/c16-3-6-22-15(20)18-14-17-12-2-1-11(9-13(12)23-14)10-19-4-7-21-8-5-19/h1-2,9H,3-8,10H2,(H,17,18,20)
InChIKeyMMYOBLZPENCKJK-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.92
Rot. Bonds5

About 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate

2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 108740850) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
PubChem CID108740850
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(CN3CCOCC3)cc2s1)OCCCl
InChIInChI=1S/C15H18ClN3O3S/c16-3-6-22-15(20)18-14-17-12-2-1-11(9-13(12)23-14)10-19-4-7-21-8-5-19/h1-2,9H,3-8,10H2,(H,17,18,20)
InChIKeyMMYOBLZPENCKJK-UHFFFAOYSA-N
XLogP2.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 108763394
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 108740918
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 108740790
4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763482
3,4-difluoro-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740915
2-(4-methylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740895
3,4,5-trimethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108763385
3-ethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740861
4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740884
4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740858

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate (CID 108740850) is 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate is O=C(Nc1nc2ccc(CN3CCOCC3)cc2s1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is MMYOBLZPENCKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c16-3-6-22-15(20)18-14-17-12-2-1-11(9-13(12)23-14)10-19-4-7-21-8-5-19/h1-2,9H,3-8,10H2,(H,17,18,20).
What are the key properties of 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate?
2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 355.85 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 108740850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).