(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C21H16N2OS — CID 7109194

IUPAC(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2c3ccccc3ccc21
InChIInChI=1S/C21H16N2OS/c1-23-18-13-12-16-9-5-6-10-17(16)20(18)25-21(23)22-19(24)14-11-15-7-3-2-4-8-15/h2-14H,1H3/b14-11+,22-21-
InChIKeyFOYYMTMFKLLJIR-NNZLGEBMSA-N
MW344.44 g/mol
LogP4.53
Rot. Bonds2

About (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide

(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 7109194) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID7109194
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2c3ccccc3ccc21
InChIInChI=1S/C21H16N2OS/c1-23-18-13-12-16-9-5-6-10-17(16)20(18)25-21(23)22-19(24)14-11-15-7-3-2-4-8-15/h2-14H,1H3/b14-11+,22-21-
InChIKeyFOYYMTMFKLLJIR-NNZLGEBMSA-N
XLogP4.53
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.53
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

N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4624489
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 3244694
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4285892
(E)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 42387598
2,6-difluoro-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4259218
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553
(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41202896
2,4-dimethyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4111919
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798
(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40613007
(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40885938
(E)-3-(2-chlorophenyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43944135

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 7109194) is (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide is Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2c3ccccc3ccc21.
What is the InChIKey of (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is FOYYMTMFKLLJIR-NNZLGEBMSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-23-18-13-12-16-9-5-6-10-17(16)20(18)25-21(23)22-19(24)14-11-15-7-3-2-4-8-15/h2-14H,1H3/b14-11+,22-21-.
What are the key properties of (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 344.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 7109194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).