(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one

C23H17NOS — CID 59104852

IUPAC(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one
SMILESCN1/C(=C2/C(=O)c3ccccc3C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C23H17NOS/c1-24-18-13-7-8-14-19(18)26-23(24)21-20(15-9-3-2-4-10-15)16-11-5-6-12-17(16)22(21)25/h2-14,20H,1H3/b23-21-
InChIKeyDSPSVHIUFLTJAM-LNVKXUELSA-N
MW355.46 g/mol
LogP5.47
Rot. Bonds1

About (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one

(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one (PubChem CID 59104852) has the molecular formula C23H17NOS and a molecular weight of 355.46 g/mol. Its IUPAC name is (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one
PubChem CID59104852
Molecular FormulaC23H17NOS
Molecular Weight355.46 g/mol
Exact Mass355.10
IUPAC Name(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one
SMILESCN1/C(=C2/C(=O)c3ccccc3C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C23H17NOS/c1-24-18-13-7-8-14-19(18)26-23(24)21-20(15-9-3-2-4-10-15)16-11-5-6-12-17(16)22(21)25/h2-14,20H,1H3/b23-21-
InChIKeyDSPSVHIUFLTJAM-LNVKXUELSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.47
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-(1-Methylnaphtho[1,2-d]thiazol-2(1h)-ylidene)-1-phenylethan-1-one
CID 5702704
Ethanone, 2-(1-methylnaphtho[1,2-d]thiazol-2(1h)-ylidene)-1-phenyl-
CID 70585
2-(1-Methyl-1H-naphtho(1,2-D)thiazol-2-ylidene)-1-phenyl-ethanone
CID 5709727
(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenyl-ethanone
CID 6481059
(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenyl-ethanone
CID 6481060
Ethanone, 2-(2,3-dihydro-3-methylbenzothiazol-2-ylideno)-1-phenyl-
CID 5377768
(Z)-2-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-1-phenylethanone
CID 5883256
2-[4-[(2-propyl-2H-1,3-benzothiazol-3-yl)methyl]phenyl]benzamide
CID 134143432
2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-2,4-diylbis(phenylmethanone)
CID 4432398
Ethanone, 2-(1-ethylnaphtho[1,2-d]thiazol-2(1h)-ylidene)-1-phenyl-
CID 5756982
2-(1-Ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylethanone
CID 118902
2-(1-Ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-1-phenylethan-1-one
CID 5988635

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one?
The IUPAC name of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one (CID 59104852) is (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one is CN1/C(=C2/C(=O)c3ccccc3C2c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one?
The InChIKey is DSPSVHIUFLTJAM-LNVKXUELSA-N. The full InChI is InChI=1S/C23H17NOS/c1-24-18-13-7-8-14-19(18)26-23(24)21-20(15-9-3-2-4-10-15)16-11-5-6-12-17(16)22(21)25/h2-14,20H,1H3/b23-21-.
What are the key properties of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one?
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one has a molecular weight of 355.46 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 59104852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).