(1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one

C21H17NOS — CID 45157554

IUPAC(1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one
SMILESCCN1/C(=C/C=C2\C(=O)C=Cc3ccccc32)Sc2ccccc21
InChIInChI=1S/C21H17NOS/c1-2-22-18-9-5-6-10-20(18)24-21(22)14-12-17-16-8-4-3-7-15(16)11-13-19(17)23/h3-14H,2H2,1H3/b17-12-,21-14-
InChIKeyJZFXWYPVXGMIKL-NFJCNJJMSA-N
MW331.44 g/mol
LogP5.14
Rot. Bonds2

About (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one

(1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one (PubChem CID 45157554) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one
PubChem CID45157554
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name(1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one
SMILESCCN1/C(=C/C=C2\C(=O)C=Cc3ccccc32)Sc2ccccc21
InChIInChI=1S/C21H17NOS/c1-2-22-18-9-5-6-10-20(18)24-21(22)14-12-17-16-8-4-3-7-15(16)11-13-19(17)23/h3-14H,2H2,1H3/b17-12-,21-14-
InChIKeyJZFXWYPVXGMIKL-NFJCNJJMSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one?
The IUPAC name of (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one (CID 45157554) is (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one.
What is the SMILES notation for (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one?
The canonical SMILES for (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one is CCN1/C(=C/C=C2\C(=O)C=Cc3ccccc32)Sc2ccccc21.
What is the InChIKey of (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one?
The InChIKey is JZFXWYPVXGMIKL-NFJCNJJMSA-N. The full InChI is InChI=1S/C21H17NOS/c1-2-22-18-9-5-6-10-20(18)24-21(22)14-12-17-16-8-4-3-7-15(16)11-13-19(17)23/h3-14H,2H2,1H3/b17-12-,21-14-.
What are the key properties of (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one?
(1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one has a molecular weight of 331.44 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]naphthalen-2-one is sourced from PubChem (CID 45157554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).