N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine

C23H21N2S+ — CID 58601261

IUPACN-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
SMILESCC[n+]1c(/C=C\C=C\Nc2ccc3ccccc3c2)sc2ccccc21
InChIInChI=1S/C23H20N2S/c1-2-25-21-11-5-6-12-22(21)26-23(25)13-7-8-16-24-20-15-14-18-9-3-4-10-19(18)17-20/h3-17H,2H2,1H3/p+1
InChIKeyQMTLARPYQQSMQT-UHFFFAOYSA-O
MW357.50 g/mol
LogP6.00
Rot. Bonds5

About N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine

N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine (PubChem CID 58601261) has the molecular formula C23H21N2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine.

Molecular Properties

Compound NameN-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
PubChem CID58601261
Molecular FormulaC23H21N2S+
Molecular Weight357.50 g/mol
Exact Mass357.14
IUPAC NameN-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
SMILESCC[n+]1c(/C=C\C=C\Nc2ccc3ccccc3c2)sc2ccccc21
InChIInChI=1S/C23H20N2S/c1-2-25-21-11-5-6-12-22(21)26-23(25)13-7-8-16-24-20-15-14-18-9-3-4-10-19(18)17-20/h3-17H,2H2,1H3/p+1
InChIKeyQMTLARPYQQSMQT-UHFFFAOYSA-O
XLogP6.00
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine?
The IUPAC name of N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine (CID 58601261) is N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine.
What is the SMILES notation for N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine?
The canonical SMILES for N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine is CC[n+]1c(/C=C\C=C\Nc2ccc3ccccc3c2)sc2ccccc21.
What is the InChIKey of N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine?
The InChIKey is QMTLARPYQQSMQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2S/c1-2-25-21-11-5-6-12-22(21)26-23(25)13-7-8-16-24-20-15-14-18-9-3-4-10-19(18)17-20/h3-17H,2H2,1H3/p+1.
What are the key properties of N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine?
N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine has a molecular weight of 357.50 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine is sourced from PubChem (CID 58601261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).