N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine

C15H21N3OS — CID 162491231

IUPACN-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C=N/N(CCOCCCC)c1nc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-3-5-11-19-12-10-18(16-4-2)15-17-13-8-6-7-9-14(13)20-15/h4,6-9H,3,5,10-12H2,1-2H3/b16-4+
InChIKeyXZPXALCHDUTTRR-AYSLTRBKSA-N
MW291.42 g/mol
LogP3.93
Rot. Bonds8

About N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine

N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 162491231) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
PubChem CID162491231
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C=N/N(CCOCCCC)c1nc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-3-5-11-19-12-10-18(16-4-2)15-17-13-8-6-7-9-14(13)20-15/h4,6-9H,3,5,10-12H2,1-2H3/b16-4+
InChIKeyXZPXALCHDUTTRR-AYSLTRBKSA-N
XLogP3.93
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine (CID 162491231) is N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine is C/C=N/N(CCOCCCC)c1nc2ccccc2s1.
What is the InChIKey of N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is XZPXALCHDUTTRR-AYSLTRBKSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-5-11-19-12-10-18(16-4-2)15-17-13-8-6-7-9-14(13)20-15/h4,6-9H,3,5,10-12H2,1-2H3/b16-4+.
What are the key properties of N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine?
N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162491231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).