N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine

C19H19N3S — CID 86207830

IUPACN-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c2nc(N/N=C3\CCCc4ccccc43)sc2c1
InChIInChI=1S/C19H19N3S/c1-12-10-13(2)18-17(11-12)23-19(20-18)22-21-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,20,22)/b21-16+
InChIKeyUEEAGCQGMFFQIH-LTGZKZEYSA-N
MW321.45 g/mol
LogP5.07
Rot. Bonds2

About N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine

N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine (PubChem CID 86207830) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine
PubChem CID86207830
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC NameN-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c2nc(N/N=C3\CCCc4ccccc43)sc2c1
InChIInChI=1S/C19H19N3S/c1-12-10-13(2)18-17(11-12)23-19(20-18)22-21-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,20,22)/b21-16+
InChIKeyUEEAGCQGMFFQIH-LTGZKZEYSA-N
XLogP5.07
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.07
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)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine (CID 86207830) is N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine is Cc1cc(C)c2nc(N/N=C3\CCCc4ccccc43)sc2c1.
What is the InChIKey of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine?
The InChIKey is UEEAGCQGMFFQIH-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-12-10-13(2)18-17(11-12)23-19(20-18)22-21-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,20,22)/b21-16+.
What are the key properties of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine?
N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine has a molecular weight of 321.45 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4,6-dimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 86207830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).