N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide

C24H22N2O3S — CID 4121901

IUPACN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(OCC)ccc21
InChIInChI=1S/C24H22N2O3S/c1-4-12-26-20-11-10-18(29-5-2)15-22(20)30-24(26)25-23(27)19-13-16-8-6-7-9-17(16)14-21(19)28-3/h4,6-11,13-15H,1,5,12H2,2-3H3/b25-24-
InChIKeyWERIXKWGTSEJDN-IZHYLOQSSA-N
MW418.52 g/mol
LogP5.19
Rot. Bonds6

About N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide (PubChem CID 4121901) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
PubChem CID4121901
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(OCC)ccc21
InChIInChI=1S/C24H22N2O3S/c1-4-12-26-20-11-10-18(29-5-2)15-22(20)30-24(26)25-23(27)19-13-16-8-6-7-9-17(16)14-21(19)28-3/h4,6-11,13-15H,1,5,12H2,2-3H3/b25-24-
InChIKeyWERIXKWGTSEJDN-IZHYLOQSSA-N
XLogP5.19
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.19
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-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4,5-dimethoxy-2-nitrobenzamide
CID 43942954
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 5055210
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 5049714
4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5091418
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3689396
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43944618
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 7523800

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide (CID 4121901) is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
The InChIKey is WERIXKWGTSEJDN-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-4-12-26-20-11-10-18(29-5-2)15-22(20)30-24(26)25-23(27)19-13-16-8-6-7-9-17(16)14-21(19)28-3/h4,6-11,13-15H,1,5,12H2,2-3H3/b25-24-.
What are the key properties of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide?
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 4121901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).