(E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine

C19H23N3S — CID 5466196

IUPAC(E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N\N=C2\C=C3CCCCC3(C)CC2)sc2ccccc21
InChIInChI=1S/C19H23N3S/c1-19-11-6-5-7-14(19)13-15(10-12-19)20-21-18-22(2)16-8-3-4-9-17(16)23-18/h3-4,8-9,13H,5-7,10-12H2,1-2H3/b20-15+,21-18+
InChIKeyIUZHEHZKBGVLLY-XMUCCTBASA-N
MW325.48 g/mol
LogP4.80
Rot. Bonds1

About (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine

(E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine (PubChem CID 5466196) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine
PubChem CID5466196
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name(E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine
SMILESCn1/c(=N\N=C2\C=C3CCCCC3(C)CC2)sc2ccccc21
InChIInChI=1S/C19H23N3S/c1-19-11-6-5-7-14(19)13-15(10-12-19)20-21-18-22(2)16-8-3-4-9-17(16)23-18/h3-4,8-9,13H,5-7,10-12H2,1-2H3/b20-15+,21-18+
InChIKeyIUZHEHZKBGVLLY-XMUCCTBASA-N
XLogP4.80
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
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 (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine?
The IUPAC name of (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine (CID 5466196) is (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine?
The canonical SMILES for (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine is Cn1/c(=N\N=C2\C=C3CCCCC3(C)CC2)sc2ccccc21.
What is the InChIKey of (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine?
The InChIKey is IUZHEHZKBGVLLY-XMUCCTBASA-N. The full InChI is InChI=1S/C19H23N3S/c1-19-11-6-5-7-14(19)13-15(10-12-19)20-21-18-22(2)16-8-3-4-9-17(16)23-18/h3-4,8-9,13H,5-7,10-12H2,1-2H3/b20-15+,21-18+.
What are the key properties of (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine?
(E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine has a molecular weight of 325.48 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene)amino]-3-methyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 5466196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).