(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone

C23H19NO3S — CID 135158344

IUPAC(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone
SMILESCOc1ccc2c(c1)N(C)/C(=C\C(=O)c1cccc(Oc3ccccc3)c1)S2
InChIInChI=1S/C23H19NO3S/c1-24-20-14-18(26-2)11-12-22(20)28-23(24)15-21(25)16-7-6-10-19(13-16)27-17-8-4-3-5-9-17/h3-15H,1-2H3/b23-15+
InChIKeyHFJORGOSFRGXGO-HZHRSRAPSA-N
MW389.48 g/mol
LogP5.75
Rot. Bonds5

About (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone

(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone (PubChem CID 135158344) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone
PubChem CID135158344
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone
SMILESCOc1ccc2c(c1)N(C)/C(=C\C(=O)c1cccc(Oc3ccccc3)c1)S2
InChIInChI=1S/C23H19NO3S/c1-24-20-14-18(26-2)11-12-22(20)28-23(24)15-21(25)16-7-6-10-19(13-16)27-17-8-4-3-5-9-17/h3-15H,1-2H3/b23-15+
InChIKeyHFJORGOSFRGXGO-HZHRSRAPSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
CID 20508401
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
3-ethyl-5-(3-ethyl-5-methoxy-2H-1,3-benzothiazol-1-ylidene)-2-phenacylidene-1,3-thiazolidin-4-one
CID 54107539
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339807
(2Z,5E)-5-benzylidene-2-[2-(3-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 22302335
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
[4-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 20682561
1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10955405

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone?
The IUPAC name of (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone (CID 135158344) is (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone.
What is the SMILES notation for (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone?
The canonical SMILES for (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone is COc1ccc2c(c1)N(C)/C(=C\C(=O)c1cccc(Oc3ccccc3)c1)S2.
What is the InChIKey of (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone?
The InChIKey is HFJORGOSFRGXGO-HZHRSRAPSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-24-20-14-18(26-2)11-12-22(20)28-23(24)15-21(25)16-7-6-10-19(13-16)27-17-8-4-3-5-9-17/h3-15H,1-2H3/b23-15+.
What are the key properties of (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone?
(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone has a molecular weight of 389.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone is sourced from PubChem (CID 135158344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).