2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone

C20H15NOS — CID 67980740

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
SMILESCN1C(=CC(=O)c2ccc3ccccc3c2)Sc2ccccc21
InChIInChI=1S/C20H15NOS/c1-21-17-8-4-5-9-19(17)23-20(21)13-18(22)16-11-10-14-6-2-3-7-15(14)12-16/h2-13H,1H3
InChIKeyKUGJLFCEVQECCS-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.11
Rot. Bonds2

About 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone

2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone (PubChem CID 67980740) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
PubChem CID67980740
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
SMILESCN1C(=CC(=O)c2ccc3ccccc3c2)Sc2ccccc21
InChIInChI=1S/C20H15NOS/c1-21-17-8-4-5-9-19(17)23-20(21)13-18(22)16-11-10-14-6-2-3-7-15(14)12-16/h2-13H,1H3
InChIKeyKUGJLFCEVQECCS-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.11
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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Related Compounds

2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline
CID 160638710
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone
CID 135158344
2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone
CID 141149436
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone (CID 67980740) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone is CN1C(=CC(=O)c2ccc3ccccc3c2)Sc2ccccc21.
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone?
The InChIKey is KUGJLFCEVQECCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-21-17-8-4-5-9-19(17)23-20(21)13-18(22)16-11-10-14-6-2-3-7-15(14)12-16/h2-13H,1H3.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone?
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone has a molecular weight of 317.41 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone is sourced from PubChem (CID 67980740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).