N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine

C11H14N2OS2 — CID 18327091

IUPACN-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
SMILESCCNSc1nc2cccc(OCC)c2s1
InChIInChI=1S/C11H14N2OS2/c1-3-12-16-11-13-8-6-5-7-9(14-4-2)10(8)15-11/h5-7,12H,3-4H2,1-2H3
InChIKeyXCJSCSWBSZTBEA-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.31
Rot. Bonds5

About N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine

N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine (PubChem CID 18327091) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
PubChem CID18327091
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC NameN-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
SMILESCCNSc1nc2cccc(OCC)c2s1
InChIInChI=1S/C11H14N2OS2/c1-3-12-16-11-13-8-6-5-7-9(14-4-2)10(8)15-11/h5-7,12H,3-4H2,1-2H3
InChIKeyXCJSCSWBSZTBEA-UHFFFAOYSA-N
XLogP3.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine
CID 18327053
7-ethoxy-1,3-benzothiazole
CID 18461248
1,9-diethoxyphenazine
CID 71668489
7-ethoxy-1-benzothiophene
CID 68789103
7-ethoxy-3H-1,3-benzothiazole-2-thione;zinc
CID 157385165
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7109940
3-ethoxy-2-fluoropyridine
CID 11355527
2-(difluoromethyl)-7-methoxy-1,3-benzothiazole
CID 118837468
8-ethoxyquinoxalin-2-amine
CID 133058071
sodium 2-ethoxyphenolate
CID 23671657
ethane;3-ethoxy-2-fluoropyridine
CID 144753234
(2R,3S)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-ethoxyphenyl)-3-hydroxypropanenitrile
CID 7425643

Frequently Asked Questions

What is the IUPAC name of N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine (CID 18327091) is N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine is CCNSc1nc2cccc(OCC)c2s1.
What is the InChIKey of N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is XCJSCSWBSZTBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-3-12-16-11-13-8-6-5-7-9(14-4-2)10(8)15-11/h5-7,12H,3-4H2,1-2H3.
What are the key properties of N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine?
N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 254.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 18327091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).