5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H20N2O4S — CID 62388996

IUPAC5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)CCOCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C14H20N2O4S/c1-10(2)5-7-20-8-6-16-14(17)12-9-11(15)3-4-13(12)21(16,18)19/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyRILYVRXJJCXAGV-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.48
Rot. Bonds6

About 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 62388996) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID62388996
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)CCOCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C14H20N2O4S/c1-10(2)5-7-20-8-6-16-14(17)12-9-11(15)3-4-13(12)21(16,18)19/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyRILYVRXJJCXAGV-UHFFFAOYSA-N
XLogP1.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 2325814
CID 2325814
CID 1097769
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CID 1303186
CID 1303186
CID 132596304
CID 132596304
CID 17648343
CID 17648343
CID 44361253
CID 44361253
CID 171351949
CID 171351949
CID 62387807
CID 62387807
CID 62390068
CID 62390068
CID 118572877
CID 118572877
CID 118586158
CID 118586158
CID 1304600
CID 1304600

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 62388996) is 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)CCOCCN1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RILYVRXJJCXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(2)5-7-20-8-6-16-14(17)12-9-11(15)3-4-13(12)21(16,18)19/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 312.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(3-methylbutoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 62388996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).