N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide

C27H21N3O2S — CID 43944030

IUPACN-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cccc(OC)c21
InChIInChI=1S/C27H21N3O2S/c1-3-16-30-25-23(32-2)14-9-15-24(25)33-27(30)29-26(31)20-17-22(18-10-5-4-6-11-18)28-21-13-8-7-12-19(20)21/h3-15,17H,1,16H2,2H3/b29-27-
InChIKeyZYKHIHKLXKKTLP-OHYPFYFLSA-N
MW451.55 g/mol
LogP5.85
Rot. Bonds5

About N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide

N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide (PubChem CID 43944030) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
PubChem CID43944030
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC NameN-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cccc(OC)c21
InChIInChI=1S/C27H21N3O2S/c1-3-16-30-25-23(32-2)14-9-15-24(25)33-27(30)29-26(31)20-17-22(18-10-5-4-6-11-18)28-21-13-8-7-12-19(20)21/h3-15,17H,1,16H2,2H3/b29-27-
InChIKeyZYKHIHKLXKKTLP-OHYPFYFLSA-N
XLogP5.85
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 3342650
N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 43944033
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 2151210
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 5055210
2-phenyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978664
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3284692
methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5222238
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151178
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 4990819
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4070637
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4189450
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide (CID 43944030) is N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide is C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cccc(OC)c21.
What is the InChIKey of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
The InChIKey is ZYKHIHKLXKKTLP-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-3-16-30-25-23(32-2)14-9-15-24(25)33-27(30)29-26(31)20-17-22(18-10-5-4-6-11-18)28-21-13-8-7-12-19(20)21/h3-15,17H,1,16H2,2H3/b29-27-.
What are the key properties of N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43944030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).