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

C15H17Cl2N3S — CID 56642913

IUPACN-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride
SMILESC/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H16ClN3S.ClH/c1-10(11-6-8-12(16)9-7-11)18-19-15-17-13-4-2-3-5-14(13)20-15;/h6-9H,2-5H2,1H3,(H,17,19);1H/b18-10+;
InChIKeySCRDUIPXPAEMFT-DYMYMWKRSA-N
MW342.30 g/mol
LogP4.93
Rot. Bonds3

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

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 56642913) has the molecular formula C15H17Cl2N3S and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID56642913
Molecular FormulaC15H17Cl2N3S
Molecular Weight342.30 g/mol
Exact Mass341.05
IUPAC NameN-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride
SMILESC/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H16ClN3S.ClH/c1-10(11-6-8-12(16)9-7-11)18-19-15-17-13-4-2-3-5-14(13)20-15;/h6-9H,2-5H2,1H3,(H,17,19);1H/b18-10+;
InChIKeySCRDUIPXPAEMFT-DYMYMWKRSA-N
XLogP4.93
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.93
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-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride (CID 56642913) is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride is C/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is SCRDUIPXPAEMFT-DYMYMWKRSA-N. The full InChI is InChI=1S/C15H16ClN3S.ClH/c1-10(11-6-8-12(16)9-7-11)18-19-15-17-13-4-2-3-5-14(13)20-15;/h6-9H,2-5H2,1H3,(H,17,19);1H/b18-10+;.
What are the key properties of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride?
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 342.30 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 56642913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).