2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane

C15H21N3O3S2 — CID 177333371

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane
SMILESCOC1CCCOC1.NC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C9H9N3OS2.C6H12O2/c10-5-1-2-6-7(3-5)15-9(12-6)14-4-8(11)13;1-7-6-3-2-4-8-5-6/h1-3H,4,10H2,(H2,11,13);6H,2-5H2,1H3
InChIKeyCKEIZNSDOIAVIE-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.27
Rot. Bonds4

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane (PubChem CID 177333371) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane
PubChem CID177333371
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane
SMILESCOC1CCCOC1.NC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C9H9N3OS2.C6H12O2/c10-5-1-2-6-7(3-5)15-9(12-6)14-4-8(11)13;1-7-6-3-2-4-8-5-6/h1-3H,4,10H2,(H2,11,13);6H,2-5H2,1H3
InChIKeyCKEIZNSDOIAVIE-UHFFFAOYSA-N
XLogP2.27
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;methoxycyclobutane
CID 177333382
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 61357492
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane (CID 177333371) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane is COC1CCCOC1.NC(=O)CSc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane?
The InChIKey is CKEIZNSDOIAVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2.C6H12O2/c10-5-1-2-6-7(3-5)15-9(12-6)14-4-8(11)13;1-7-6-3-2-4-8-5-6/h1-3H,4,10H2,(H2,11,13);6H,2-5H2,1H3.
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane has a molecular weight of 355.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;3-methoxyoxane is sourced from PubChem (CID 177333371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).