N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

C15H18ClN3S — CID 56642823

IUPACN-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride
SMILESC/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIInChI=1S/C15H17N3S.ClH/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15;/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18);1H/b17-11+;
InChIKeyGUERAMKHLWQIEJ-SJDTYFKWSA-N
MW307.85 g/mol
LogP4.28
Rot. Bonds3

About N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 56642823) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID56642823
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride
SMILESC/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIInChI=1S/C15H17N3S.ClH/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15;/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18);1H/b17-11+;
InChIKeyGUERAMKHLWQIEJ-SJDTYFKWSA-N
XLogP4.28
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride (CID 56642823) is N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride is C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl.
What is the InChIKey of N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is GUERAMKHLWQIEJ-SJDTYFKWSA-N. The full InChI is InChI=1S/C15H17N3S.ClH/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15;/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18);1H/b17-11+;.
What are the key properties of N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 56642823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).